WorldWideScience

Sample records for supramolecular network structure

  1. Structural, thermal and spectroscopic properties of supramolecular ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 118; Issue 6. Structural, thermal and spectroscopic properties of supramolecular coordination solids ... trans-[M(NC5H4--CO2)2(OH2)4], participate in exhaustive hydrogen-bond formation among themselves to lead to a robust 3D supramolecular network in the solid ...

  2. Magnetic structure of two- and three-dimensional supramolecular compounds

    Energy Technology Data Exchange (ETDEWEB)

    Decurtins, S.; Schmalle, H.W.; Pellaux, R. [Zurich Univ. (Switzerland); Fischer, P.; Fauth, F. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Ouladdiaf, B. [Institut Max von Laue - Paul Langevin, 75 - Paris (France)

    1997-09-01

    Supramolecular chiral networks of oxalato-bridged transition metals show either two- or three-dimensional structural features. The magnetic structures of such compounds have been investigated by means of elastic neutron powder diffraction. (author) 2 figs., 2 refs.

  3. Supramolecular Structure and Function 9

    CERN Document Server

    Pifat-Mrzljak, Greta

    2007-01-01

    The book is based on International Summer Schools on Biophysics held in Croatia which, contrary to other workshops centered mainly on one topic or technique, has very broad scope providing advanced training in areas related to biophysics. This volume is presenting papers in the field of biophysics for studying biological phenomena by using physical methods (NMR, EPR, FTIR, Mass Spectrometry, etc.) and/or concepts (predictions of protein-protein interactions, virtual ligand screening etc.). The interrelationship of supramolecular structures and there functions is enlightened by applications of principals of these physical methods in the biophysical and molecular biology context.

  4. Supramolecular network formed through OH $\\cdots $ O and - ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 4. Supramolecular network formed through O-H ⋯ O and - stacking interactions: Hydrothermal syntheses and crystal structures of M(H2O)6](optp)2 (M = Mg, Ni, Zn, and optp = 1-oxopyridinium-2-thiopropionate). Murugan Indrani Ramasamy ...

  5. Dielectric electroactive polymers comprising an ionic supramolecular structure

    DEFF Research Database (Denmark)

    2014-01-01

    The present invention relates to an ionic interpenetrating polymer network comprising at least one elastomer and an ionic supramolecular structure comprising the reaction product of at least two chemical compounds wherein each of said compounds has at least two functional groups and wherein said...

  6. Supramolecular networks of telechelic polymers

    NARCIS (Netherlands)

    Bohdan, M.A.

    2016-01-01

    This thesis focuses on the fundamental understanding of phenomena associated with the gelation of end-functionalized polymers and the dynamic processes occurring inside of the gel network. To address particular questions we use two types of telechelic polymers, in which the assembly occurs due to

  7. Synthesis, spectroscopy and supramolecular structures of two ...

    Indian Academy of Sciences (India)

    TECS

    2007-05-16

    May 16, 2007 ... Indian Academy of Sciences. 243. #. Dedicated to Prof. Dr. Werner Weisweiler on the occasion of his 69th birthday. *For correspondence. Synthesis, spectroscopy and supramolecular structures of two magnesium 4-nitrobenzoate complexes. #. BIKSHANDARKOIL R SRINIVASAN,. 1,. * JYOTI V SAWANT,.

  8. Structural modifications leading to changes in supramolecular ...

    Indian Academy of Sciences (India)

    1347–1356. c Indian Academy of Sciences. Structural modifications leading to changes in supramolecular aggregation of thiazolo[3, 2-a]pyrimidines: Insights into their conformational features. H NAGARAJAIAH and NOOR SHAHINA BEGUM. ∗. Department of Studies in Chemistry, Bangalore University, Bangalore 560 001, ...

  9. Synthesis, properties and supramolecular structure of ...

    Indian Academy of Sciences (India)

    Synthesis, properties and supramolecular structure of piperazinediium thiosulfate monohydrate. +. BIKSHANDARKOIL R SRINIVASANa*, ASHISH R NAIKa. , SUNDER N DHURIa. ,. CHRISTIAN NÄTHERb and WOLFGANG BENSCHb. aDepartment of Chemistry, Goa University, Goa 403 206, India. bInstitut für ...

  10. Mesoscale characterization of supramolecular transient networks using SAXS and rheology.

    Science.gov (United States)

    Pape, A C H; Bastings, Maartje M C; Kieltyka, Roxanne E; Wyss, Hans M; Voets, Ilja K; Meijer, E W; Dankers, Patricia Y W

    2014-01-16

    Hydrogels and, in particular, supramolecular hydrogels show promising properties for application in regenerative medicine because of their ability to adapt to the natural environment these materials are brought into. However, only few studies focus on the structure-property relationships in supramolecular hydrogels. Here, we study in detail both the structure and the mechanical properties of such a network, composed of poly(ethylene glycol), end-functionalized with ureido-pyrimidinone fourfold hydrogen bonding units. This network is responsive to triggers such as concentration, temperature and pH. To obtain more insight into the sol-gel transition of the system, both rheology and small-angle X-ray scattering (SAXS) are used. We show that the sol-gel transitions based on these three triggers, as measured by rheology, coincide with the appearance of a structural feature in SAXS. We attribute this feature to the presence of hydrophobic domains where cross-links are formed. These results provide more insight into the mechanism of network formation in these materials, which can be exploited for tailoring their behavior for biomedical applications, where one of the triggers discussed might be used.

  11. Dielectric properties of supramolecular ionic structures obtained from multifunctional carboxylic acids and amines

    DEFF Research Database (Denmark)

    Gonzalez, Lidia; Yu, Liyun; Hvilsted, Søren

    2014-01-01

    networks, formed by mixing multifunctional carboxylic acids such as citric acid (CA), tricarballylic acid (TCAA), trimesic acid (TMA), ethylenediaminetetraacetic acid (EDTA) and diethylenetriaminepentaacetic acid (DETPA) with two di ff erent Je ff amine polyetheramines (designated as D400 and D2000......), are investigated. Here the relative dielectric permittivities of the supramolecular ionic structures formed with the multifunctional carboxylic acids were lower than those from the supramolecular ionic structures formed with the two carboxymethyl ether-terminated poly(ethylene glycol)s....

  12. Metal-organic and supramolecular networks driven by 5-chloronicotinic acid: Hydrothermal self-assembly synthesis, structural diversity, luminescent and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Zhu-Qing, E-mail: zqgao2008@163.com [School of Chemical and Biological Engineering, Taiyuan University of Science and Technology, Taiyuan 030021 (China); Li, Hong-Jin [School of Chemical and Biological Engineering, Taiyuan University of Science and Technology, Taiyuan 030021 (China); Gu, Jin-Zhong, E-mail: gujzh@lzu.edu.cn [College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000 (China); Zhang, Qing-Hua [School of Chemical and Biological Engineering, Taiyuan University of Science and Technology, Taiyuan 030021 (China); Kirillov, Alexander M. [Centro de Química Estrutural, Complexo I, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049–001 Lisbon (Portugal)

    2016-09-15

    Four new crystalline solids, namely [Co{sub 2}(µ{sub 2}-5-Clnic){sub 2}(µ{sub 3}-5-Clnic){sub 2}(µ{sub 2}-H{sub 2}O)]{sub n} (1), [Co(5-Clnic){sub 2}(H{sub 2}O){sub 4}]·2(5-ClnicH) (2), [Pb(µ{sub 2}-5-Clnic){sub 2}(phen)]{sub n} (3), and [Cd(5-Clnic){sub 2}(phen){sub 2}]·3H{sub 2}O (4) were generated by hydrothermal self-assembly methods from the corresponding metal(II) chlorides, 5-chloronicotinic acid (5-ClnicH) as a principal building block, and 1,10-phenanthroline (phen) as an ancillary ligand (optional). All the products 1–4 were characterized by IR spectroscopy, elemental analysis, thermogravimetric (TGA), powder X-ray diffraction (PXRD) and single-crystal X-ray diffraction. Their structures range from an intricate 3D metal-organic network 1 with the 3,6T7 topology to a ladder-like 1D coordination polymer 3 with the 2C1 topology, whereas compounds 2 and 4 are the discrete 0D monomers. The structures of 2 and 4 are further extended (0D→2D or 0D→3D) by hydrogen bonds, generating supramolecular networks with the 3,8L18 and ins topologies, respectively. Synthetic aspects, structural features, thermal stability, magnetic (for 1) and luminescent (for 3 and 4) properties were also investigated and discussed. - Graphical abstract: A new series of crystalline solids was self-assembled and fully characterized; their structural, topological, luminescent and magnetic features were investigated. Display Omitted.

  13. Synthesis and crystal structure of a wheel-shaped supramolecular ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 5. Synthesis and crystal structure of a wheel-shaped supramolecular coordination complex. Deepak Gupta Palanisamy Rajakannu Bhaskaran Shankar Firasat Hussain Malaichamy Sathiyendiran. Special issue on Chemical Crystallography Volume 126 ...

  14. Controlling molecular deposition and layer structure with supramolecular surface assemblies

    Science.gov (United States)

    Theobald, James A.; Oxtoby, Neil S.; Phillips, Michael A.; Champness, Neil R.; Beton, Peter H.

    2003-08-01

    Selective non-covalent interactions have been widely exploited in solution-based chemistry to direct the assembly of molecules into nanometre-sized functional structures such as capsules, switches and prototype machines. More recently, the concepts of supramolecular organization have also been applied to two-dimensional assemblies on surfaces stabilized by hydrogen bonding, dipolar coupling or metal co-ordination. Structures realized to date include isolated rows, clusters and extended networks, as well as more complex multi-component arrangements. Another approach to controlling surface structures uses adsorbed molecular monolayers to create preferential binding sites that accommodate individual target molecules. Here we combine these approaches, by using hydrogen bonding to guide the assembly of two types of molecules into a two-dimensional open honeycomb network that then controls and templates new surface phases formed by subsequently deposited fullerene molecules. We find that the open network acts as a two-dimensional array of large pores of sufficient capacity to accommodate several large guest molecules, with the network itself also serving as a template for the formation of a fullerene layer.

  15. PEG-bis phosphonic acid based ionic supramolecular structures

    DEFF Research Database (Denmark)

    Gonzalez, Lidia; Skov, Anne Ladegaard; Hvilsted, Søren

    2014-01-01

    . The resulting ionic assemblies are very comprehensively characterized by ATR-FTIR, proton, and carbon-13 NMR spectroscopy that unequivocally demonstrate the ionic network formation through ammonium phophonates. The resulting salt and ionic networks are additionally analyzed by differential scanning calorimetry...... and thermogravimetric analysis. The conclusion is that mixing the virgin components at room temperature spontaneously form either a salt or ionic supramolecular networks. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim....

  16. Supramolecular structures constructed from three novel rare earth ...

    Indian Academy of Sciences (India)

    Three complexes assembled into 3D frameworks based on C-H··· O, O-H··· O hydrogen bond linkages. Keywords. Rare earth metal complex; crystal structure; hydrogen bonds; 3D supramolecular structure. 1. Introduction. The self-assembly of supramolecules via non-covalent bonds is currently an interesting topic of ...

  17. Comparison of Cellulose Supramolecular Structures Between Nanocrystals of Different Origins

    Science.gov (United States)

    Umesh P. Agarwal; Richard S. Reiner; Christopher G. Hunt; Jeffery Catchmark; E. Johan Foster; Akira Isogai

    2015-01-01

    In this study, morphologies and supramolecular structures of CNCs from wood-pulp, cotton, bacteria, tunicate, and cladophora were investigated. TEM was used to study the morphological aspects of the nanocrystals whereas Raman spectroscopy provided information on the cellulose molecular structure and its organization within a CNC. Dimensional differences between the...

  18. Supramolecular structure of S-(+)-marmesin—a linear ...

    Indian Academy of Sciences (India)

    Unknown

    The crystal structure was determined from X-ray diffraction data using direct methods. The compound crys- tallizes into monoclinic space group P21 with unit cell ... Supramolecular structure; direct methods; hydrogen bond; π–π interaction; envelope; furano- coumarin. 1. Introduction. Furanocoumarins are found to possess ...

  19. Pairs and heptamers of C(70) molecules ordered via PTCDI-melamine supramolecular networks

    NARCIS (Netherlands)

    Silly, Fabien; Shaw, Adam Q.; Porfyrakis, Kyriakos; Briggs, G. A. D.; Castell, Martin R.

    2007-01-01

    In this paper, we report on the use of two PTCDI-melamine supramolecular networks on Au(111) to trap C(70) molecules. The different supramolecular networks were formed by changing the postannealing temperature after molecular deposition. We observed, using scanning tunneling microscopy, that the

  20. Synthesis and crystal structure of a wheel-shaped supramolecular ...

    Indian Academy of Sciences (India)

    Synthesis and crystal structure of a wheel-shaped supramolecular coordination complex. DEEPAK GUPTA, PALANISAMY RAJAKANNU, BHASKARAN SHANKAR,. FIRASAT HUSSAIN and MALAICHAMY SATHIYENDIRAN. ∗. Department of Chemistry, University of Delhi, Delhi 110 007, India e-mail: mvdiran@yahoo.com; ...

  1. Antimicrobial activity, DNA cleavage, thermal analysis data and crystal structure of some new CdLX.sub.2./sub. complexes: a supramolecular network

    Czech Academy of Sciences Publication Activity Database

    Montazerozohori, M.; Nazaripour, A.; Masoudiasl, A.; Naghiha, R.; Dušek, Michal; Kučeráková, Monika

    2015-01-01

    Roč. 55, Oct (2015), s. 462-470 ISSN 0928-4931 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : cadmium(II) * Schiff base * supramolecular * antimicrobial * tetrahedral * x-ray Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.420, year: 2015

  2. Self-assembly of boron-based supramolecular structures

    OpenAIRE

    Christinat, Nicolas

    2008-01-01

    This work describes the synthesis and characterization of boronic acid-based supramolecular structures. Macrocycles, dendritic structures, polymers, rotaxanes, and cages were assembled using four types of reversible reactions. The key point of the strategy is the parallel utilization of two –or more– of these reactions. Initially, aryl and alkylboronic acids were condensed with dihydroxypyridine ligands to give tetrameric or pentameric macrocycles, in which four or five boronate esters are co...

  3. Novel Supramolecular Polymer Networks Based on Melamine- and Imide-Containing Oligomers

    NARCIS (Netherlands)

    Loontjens, Ton; Put, Jos; Coussens, Betty; Palmen, Jo; Sleijpen, Ton; Plum, Bart

    2001-01-01

    Reversible, supramolecular polymer networks based on commercially available bulk chemicals, and prepared using an industrially attractive route are described. The difunctional, low molecular weight polytetramethyleneoxide is functionalized with trimellitic imide, and reversibly crosslinked with the

  4. Supramolecular chemistry and crystal engineering

    Indian Academy of Sciences (India)

    Advances in supramolecular chemistry and crystal engineering reported from India within the last decade are highlighted in the categories of new intermolecular interactions, designed supramolecular architectures, network structures, multi-component host–guest systems, cocrys- tals, and polymorphs. Understanding ...

  5. "Intelligent" design of molecular materials: Understanding the concepts of design in supramolecular synthesis of network solids

    Science.gov (United States)

    Moulton, Brian D.

    This work endeavors to delineate modern paradigms for crystal engineering, i.e. the design and supramolecular synthesis of functional molecular materials. Paradigms predicated on an understanding of the geometry of polygons and polyhedra are developed. The primary focus is on structural determination by single crystal X-ray crystallography, structural interpretation using a suite of graphical visualization and molecular modeling software, and on the importance of proper graphical representation in the presentation and explanation of crystal structures. A detailed analysis of a selected series of crystal structures is presented. The reduction of these molecular networks to schematic representations that illustrate their fundamental connectivity facilitates the understanding of otherwise complex supramolecular solids. Circuit symbols and Schlafli notation are used to describe the network topologies, which enables networks of different composition and metrics to be easily compared. This reveals that molecular orientations in the crystals and networks are commensurate with networks that can be derived from spherical close packed lattices. The development of a logical design strategy for a new class of materials based on our understanding of the chemical composition and topology of these networks is described. The synthesis and crystal structure of a series of new materials generated by exploitation of this design strategy is presented, in addition to a detailed analysis of the topology of these materials and their relationship to a 'parent' structure. In summary, this dissertation demonstrates that molecular polygons can self-assemble at their vertexes to produce molecular architectures and crystal structures that are consistent with long established geometric dogma. The design strategy represents a potentially broad ranging approach to the design of nanoporous structures from a wide range of chemical components that are based on molecular shape rather than chemical

  6. Preparation of supramolecular networks using Langmuir-Blodgett techniques

    Czech Academy of Sciences Publication Activity Database

    Dudič, Miroslav; Perman, Jason; Cipolloni, Marco; Michl, Josef

    2012-01-01

    Roč. 106, - (2012), s1218-s1218 ISSN 0009-2770. [EuCheMS Chemistry Congress /4./. 26.08.2012-30.08.2012, Prague] EU Projects: European Commission(XE) 227756 - DIPOLAR ROTOR ARRAY Institutional support: RVO:61388963 Keywords : supramolecular * monolayer * Langmuir - Blodgett Subject RIV: CC - Organic Chemistry

  7. Self assembly of amphiphilic C60 fullerene derivatives into nanoscale supramolecular structures

    Directory of Open Access Journals (Sweden)

    Casscells S Ward

    2007-08-01

    Full Text Available Abstract Background The amphiphilic fullerene monomer (AF-1 consists of a "buckyball" cage to which a Newkome-like dendrimer unit and five lipophilic C12 chains positioned octahedrally to the dendrimer unit are attached. In this study, we report a novel fullerene-based liposome termed 'buckysome' that is water soluble and forms stable spherical nanometer sized vesicles. Cryogenic electron microscopy (Cryo-EM, transmission electron microscopy (TEM, and dynamic light scattering (DLS studies were used to characterize the different supra-molecular structures readily formed from the fullerene monomers under varying pH, aqueous solvents, and preparative conditions. Results Electron microscopy results indicate the formation of bilayer membranes with a width of ~6.5 nm, consistent with previously reported molecular dynamics simulations. Cryo-EM indicates the formation of large (400 nm diameter multilamellar, liposome-like vesicles and unilamellar vesicles in the size range of 50–150 nm diameter. In addition, complex networks of cylindrical, tube-like aggregates with varying lengths and packing densities were observed. Under controlled experimental conditions, high concentrations of spherical vesicles could be formed. In vitro results suggest that these supra-molecular structures impose little to no toxicity. Cytotoxicity of 10–200 μM buckysomes were assessed in various cell lines. Ongoing studies are aimed at understanding cellular internalization of these nanoparticle aggregates. Conclusion In this current study, we have designed a core platform based on a novel amphiphilic fullerene nanostructure, which readily assembles into supra-molecular structures. This delivery vector might provide promising features such as ease of preparation, long-term stability and controlled release.

  8. Ternary supramolecular quantum-dot network flocculation for selective lectin detection

    NARCIS (Netherlands)

    Oikonomou, Maria; Wang, Junyou; Carvalho, Rui Rijo; Velders, Aldrik H.

    2016-01-01

    We present a versatile, tuneable, and selective nanoparticle-based lectin biosensor, based on flocculation of ternary supramolecular nanoparticle networks (NPN), formed through the sequential binding of three building blocks. The three building blocks are β-cyclodextrin-capped CdTe quantum dots,

  9. Luminescent lanthanide complexes with 4-acetamidobenzoate: Synthesis, supramolecular assembly via hydrogen bonds, crystal structures and photoluminescence

    International Nuclear Information System (INIS)

    Yin Xia; Fan Jun; Wang Zhihong; Zheng Shengrun; Tan Jingbo; Zhang Weiguang

    2011-01-01

    Four new luminescent complexes, namely, [Eu(aba) 2 (NO 3 )(C 2 H 5 OH) 2 ] (1), [Eu(aba) 3 (H 2 O) 2 ].0.5 (4, 4'-bpy).2H 2 O (2), [Eu 2 (aba) 4 (2, 2'-bpy) 2 (NO 3 ) 2 ].4H 2 O (3) and [Tb 2 (aba) 4 (phen) 2 (NO 3 ) 2 ].2C 2 H 5 OH (4) were obtained by treating Ln(NO 3 ) 3 .6H 2 O and 4-acetamidobenzoic acid (Haba) with different coligands (4, 4'-bpy=4, 4'-bipyridine, 2, 2'-bpy=2, 2'-bipyridine, and phen=1, 10-phenanthroline). They exhibit 1D chains (1-2) and dimeric structures (3-4), respectively. This structural variation is mainly attributed to the change of coligands and various coordination modes of aba molecules. Moreover, the coordination units are further connected via hydrogen bonds to form 2D even 3D supramolecular networks. These complexes show characteristic emissions in the visible region at room temperature. In addition, thermal behaviors of four complexes have been investigated under air atmosphere. The relationship between the structures and physical properties has been discussed. - Graphical abstract: Structure variation of four complexes is attributed to the change of coligands and various coordination modes of aba molecules. Moreover, they show characteristic emissions in the visible region. Highlights: → Auxiliary ligands have played the crucial roles on the structures of the resulting complexes. → Isolated structure units are further assembled via H-bonds to form supramolecular networks. → These solid-state complexes exhibit strong, characteristic emissions in the visible region.

  10. Supramolecular Structure of the Mitochondrial Oxidative Phosphorylation System

    NARCIS (Netherlands)

    Boekema, Egbert J.; Braun, Hans-Peter

    2007-01-01

    The protein complexes of the mitochondrial oxidative phosphorylation system were recently reported to form supramolecular assemblies termed respiratory supercomplexes or respirasomes. These supercomplexes are considered to be of great functional importance. Here we review new insights into

  11. Synthesis, crystal and supramolecular structure of rac-N-acetyl-2- thiohydantoin-asparagine

    Directory of Open Access Journals (Sweden)

    Gerzon E. Delgado

    2014-05-01

    Full Text Available The title compound, C7H9N3O3S, also known as rac-N-acetyl-5-propionamide-2-thioxo-imidazolidin-4-one, crystallize in the monoclinic system with space group P21/n (Nº14, Z=4, and unit cell parameters a= 9.338 (7 Å, b= 7.545 (5 Å, c= 13.212 (10 Å, E= 97.10 (2°, V= 932.8 (12 Å3. The acetyl group and the mean plane of the ureido group form an angle of 81.0 (2°. In the supramolecular structure, the molecules are joined by N--H···O hydrogen bonds into cyclic structures with graph-set R2 2(14 and R2 2(16, forming a three-dimensional network.

  12. Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules.

    Science.gov (United States)

    Janjić, Goran V; Ninković, Dragan B; Zarić, Snezana D

    2013-08-01

    Parallel stacking interactions between pyridines in crystal structures and the influence of hydrogen bonding and supramolecular structures in crystals on the geometries of interactions were studied by analyzing data from the Cambridge Structural Database (CSD). In the CSD 66 contacts of pyridines have a parallel orientation of molecules and most of these pyridines simultaneously form hydrogen bonds (44 contacts). The geometries of stacked pyridines observed in crystal structures were compared with the geometries obtained by calculations and explained by supramolecular structures in crystals. The results show that the mean perpendicular distance (R) between pyridine rings with (3.48 Å) and without hydrogen bonds (3.62 Å) is larger than that calculated, because of the influence of supramolecular structures in crystals. The pyridines with hydrogen bonds show a pronounced preference for offsets of 1.25-1.75 Å, close to the position of the calculated minimum (1.80 Å). However, stacking interactions of pyridines without hydrogen bonds do not adopt values at or close to that of the calculated offset. This is because stacking interactions of pyridines without hydrogen bonds are less strong, and they are more susceptible to the influence of supramolecular structures in crystals. These results show that hydrogen bonding and supramolecular structures have an important influence on the geometries of stacked pyridines in crystals.

  13. Two-dimensional supramolecular networks via C–H⋅⋅⋅Cl and N ...

    Indian Academy of Sciences (India)

    Wintec

    Two-dimensional supramolecular networks via C–H⋅⋅⋅Cl and N–H⋅⋅⋅Cl interactions. 453 technology (eds) J A McCleverty and T J Meyer (vol. ed.) A B P Lever (Amsterdam: Elsevier) vol. 1, pp. 679. 12. Steiner T 2002 Angew. Chem., Int. Ed. 41 48. 13. (a) Aakeröy C B, Evans T A, Seddon K R and. Pálinkó I 1999 New J.

  14. Control over Structure and Function of Peptide Amphiphile Supramolecular Assemblies through Molecular Design and Energy Landscapes

    Science.gov (United States)

    Tantakitti, Faifan

    Supramolecular chemistry is a powerful tool to create a material of a defined structure with tunable properties. This strategy has led to catalytically active, bioactive, and environment-responsive materials, among others, that are valuable in applications ranging from sensor technology to energy and medicine. Supramolecular polymers formed by peptide amphiphiles (PAs) have been especially relevant in tissue regeneration due to their ability to form biocompatible structures and mimic many important signaling molecules in biology. These supramolecular polymers can form nanofibers that create networks which mimic natural extracellular matrices. PA materials have been shown to induce growth of blood vessels, bone, cartilage, and nervous tissue, among others. The work described in this thesis not only studied the relationship between molecular structure and functions of PA assemblies, but also uncovered a powerful link between the energy landscape of their supramolecular self-assembly and the ability of PA materials to interact with cells. In chapter 2, it is argued that fabricating fibrous nanostructures with defined mechanical properties and decoration with bioactive molecules is not sufficient to create a material that can effectively communicate with cells. By systemically placing the fibronectin-derived RGDS epitope at increasing distances from the surface of PA nanofibers through a linker of one to five glycine residues, integrin-mediated RGDS signaling was enhanced. The results suggested that the spatial presentation of an epitope on PA nanofibers strongly influences the bioactivity of the PA substrates. In further improving functionality of a PA-based scaffold to effectively direct cell growth and differentiation, chapter 3 explored the use of a cell microcarrier to compartmentalize and simultaneously tune insoluble and soluble signals in a single matrix. PA nanofibers were incorporated at the surface of the microcarrier in order to promote cell adhesion, while

  15. Structural Determinants of the Supramolecular Organization of G Protein-Coupled Receptors in Bilayers

    NARCIS (Netherlands)

    Periole, Xavier; Knepp, Adam M.; Sakmar, Thomas P.; Marrink, Siewert J.; Huber, Thomas

    2012-01-01

    The G protein-coupled receptor (GPCR) rhodopsin self-assembles into supramolecular structures in native bilayers, but the structural determinants of receptor oligomerization are not known. We carried out multiple self-assembly coarse-grained molecular dynamics (CGMD) simulations of model membranes

  16. Supramolecular self-assembly on the B-Si(111)-(√3x√3) R30° surface: From single molecules to multicomponent networks

    Science.gov (United States)

    Makoudi, Younes; Jeannoutot, Judicaël; Palmino, Frank; Chérioux, Frédéric; Copie, Guillaume; Krzeminski, Christophe; Cleri, Fabrizio; Grandidier, Bruno

    2017-09-01

    Understanding the physical and chemical processes in which local interactions lead to ordered structures is of particular relevance to the realization of supramolecular architectures on surfaces. While spectacular patterns have been demonstrated on metal surfaces, there have been fewer studies of the spontaneous organization of supramolecular networks on semiconductor surfaces, where the formation of covalent bonds between organics and adatoms usually hamper the diffusion of molecules and their subsequent interactions with each other. However, the saturation of the dangling bonds at a semiconductor surface is known to make them inert and offers a unique way for the engineering of molecular patterns on these surfaces. This review describes the physicochemical properties of the passivated B-Si(111)-(√3x√3) R30° surface, that enable the self-assembly of molecules into a rich variety of extended and regular structures on silicon. Particular attention is given to computational methods based on multi-scale simulations that allow to rationalize the relative contribution of the dispersion forces involved in the self-assembled networks observed with scanning tunneling microscopy. A summary of state of the art studies, where a fine tuning of the molecular network topology has been achieved, sheds light on new frontiers for exploiting the construction of supramolecular structures on semiconductor surfaces.

  17. Luminescent lanthanide complexes with 4-acetamidobenzoate: Synthesis, supramolecular assembly via hydrogen bonds, crystal structures and photoluminescence

    Science.gov (United States)

    Yin, Xia; Fan, Jun; Wang, Zhi Hong; Zheng, Sheng Run; Tan, Jing Bo; Zhang, Wei Guang

    2011-07-01

    Four new luminescent complexes, namely, [Eu(aba) 2(NO 3)(C 2H 5OH) 2] ( 1), [Eu(aba) 3(H 2O) 2]·0.5 (4, 4'-bpy)·2H 2O ( 2), [Eu 2(aba) 4(2, 2'-bpy) 2(NO 3) 2]·4H 2O ( 3) and [Tb 2(aba) 4(phen) 2(NO 3) 2]·2C 2H 5OH ( 4) were obtained by treating Ln(NO 3) 3·6H 2O and 4-acetamidobenzoic acid (Haba) with different coligands (4, 4'-bpy=4, 4'-bipyridine, 2, 2'-bpy=2, 2'-bipyridine, and phen=1, 10-phenanthroline). They exhibit 1D chains ( 1- 2) and dimeric structures ( 3- 4), respectively. This structural variation is mainly attributed to the change of coligands and various coordination modes of aba molecules. Moreover, the coordination units are further connected via hydrogen bonds to form 2D even 3D supramolecular networks. These complexes show characteristic emissions in the visible region at room temperature. In addition, thermal behaviors of four complexes have been investigated under air atmosphere. The relationship between the structures and physical properties has been discussed.

  18. The crystal structures of three pyrazine-2,5-dicarboxamides: three-dimensional supramolecular structures

    Directory of Open Access Journals (Sweden)

    Dilovan S. Cati

    2017-05-01

    Full Text Available The complete molecules of the title compounds, N2,N5-bis(pyridin-2-ylmethylpyrazine-2,5-dicarboxamide, C18H16N6O2 (I, 3,6-dimethyl-N2,N5-bis(pyridin-2-ylmethylpyrazine-2,5-dicarboxamide, C20H20N6O2 (II, and N2,N5-bis(pyridin-4-ylmethylpyrazine-2,5-dicarboxamide, C18H16N6O2 (III, are generated by inversion symmetry, with the pyrazine rings being located about centres of inversion. Each molecule has an extended conformation with the pyridine rings inclined to the pyrazine ring by 89.17 (7° in (I, 75.83 (8° in (II and by 82.71 (6° in (III. In the crystal of (I, molecules are linked by N—H...N hydrogen bonds, forming layers lying parallel to the bc plane. The layers are linked by C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. In the crystal of (II, molecules are also linked by N—H...N hydrogen bonds, forming layers lying parallel to the (10-1 plane. As in (I, the layers are linked by C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. In the crystal of (III, molecules are again linked by N—H...N hydrogen bonds, but here form corrugated sheets lying parallel to the bc plane. Within the sheets, neighbouring pyridine rings are linked by offset π–π interactions [intercentroid distance = 3.739 (1 Å]. The sheets are linked by C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. Compound (I crystallizes in the monoclinic space group P21/c. Another monoclinic polymorph, space group C2/c, has been reported on by Cockriel et al. [Inorg. Chem. Commun. (2008, 11, 1–4]. The molecular structures of the two polymorphs are compared.

  19. Syntheses and structures of three supramolecular complexes based on 2-(pyridine-2-yl)-1H-imidazole-4,5-dicarboxylic acid

    Science.gov (United States)

    Yu, Xiao-Yang; Zhang, Xiao; Liu, Zhi-Gang; Cui, Xiao-Bing; Xu, Jia-Ning; Luo, Yu-Hui

    2017-11-01

    Three new supramolecular compounds, [Cu(o-HPIDC)(bpy)(H2O)]·2H2O 1, [Cu(o-H2PIDC)(phen)Cl]·[Cu(phen)2Cl]·10H2O·Cl 2 and {[Cd(o-H2PIDC)(H2O)2Cl]·H2O}23 (o-H3PIDC = 2-(pyridine-2-yl)-1H-imidazole-4,5-dicarboxylic acid, bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline), were hydrothermally synthesized and characterized. In compound 1, the adjacent two supramolecular layers are constructed from different types of helical chains with the same pitch. In compound 2, the adjacent 2D water-chloride layers, {[(H2O)10Cl]-}n, are pillared by [Cu(o-H2PIDC)(phen)Cl] units to form the overall 3D supramolecular network with 1D channels through Osbnd H⋯O hydrogen bond interactions. In compound 3, two Cd(II) are linked into a binuclear [Cd2(o-H2PIDC)2(H2O)4Cl2] with a ten-membered ring by two o-H2PIDC- ligands. The three compounds self-assemble into 3D supramolecular structures via hydrogen bond and π-π stacking interactions. The fluorescence properties of compound 3 was also investigated.

  20. Neutronographic investigations of supramolecular structures on upgraded small-angle spectrometer YuMO

    International Nuclear Information System (INIS)

    Kuklin, A I; Rogachev, A V; Soloviov, D V; Ivankov, O I; Kovalev, Yu S; Kutuzov, S A; Soloviev, A G; Rulev, M I; Gordeliy, V I; Utrobin, P K

    2017-01-01

    Abstract.The work is a review of neutronographic investigations of supramolecular structures on upgraded small-angle spectrometer YuMO. Here, key parameters of small-angle spectrometers are considered. It is shown that two-detector system is the basis of YuMO upgrade. It allows to widen the dynamic q-range twice. In result, the available q-range is widened and dynamic q-range and data collection rate are doubled. The detailed description of YuMO spectrometer is given.The short review of experimental researches made on the spectrometer in the polymers field, biology, material science and physical chemistry is given. The current investigations also have a methodological aspect. It is shown that upgraded spectrometer provides advanced world level of research of supramolecular structures. (paper)

  1. Supramolecular structure of jackfruit seed starch and its relationship with digestibility and physicochemical properties.

    Science.gov (United States)

    Chen, Jin; Liang, Yi; Li, Xiaoxi; Chen, Ling; Xie, Fengwei

    2016-10-05

    The influence of supramolecular structure on the physicochemical properties and digestibility of jackfruit seed starch (JSS) were investigated. Compared with maize and cassava starches (MS and CS), JSS had smaller granules and higher amylose content (JSS: 24.90%; CS: 16.68%; and MS: 22.42%), which contributed to higher gelatinization temperature (To: 81.11°C) and setback viscosity (548.9mPas). From scanning electron microscopy, the digestion of JSS was observed mainly at the granule surface. Due to its higher crystallinity (JSS: 30.6%; CS: 30.3%; and MS: 27.4%) and more ordered semi-crystalline lamellae, JSS had a high RS content (74.26%) and melting enthalpy (19.61J/g). In other words, the supramolecular structure of JSS extensively determined its digestibility and resistance to heat and mechanical shear treatment. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Supramolecular structure of a perylene derivative in thin films deposited by physical vapor deposition

    International Nuclear Information System (INIS)

    Fernandes, Jose D.; Aoki, Pedro H.B.; Constantino, Carlos J.J.; Junior, Wagner D.M.; Teixeira, Silvio R.

    2014-01-01

    Full text: Thin films of a perylene derivative, the bis butylimido perylene (BuPTCD), were produced using thermal evaporation (PVD, physical vapor deposition). The main objective is to investigate the supramolecular structure of the BuPTCD in these PVD films, which implies to control the thickness and to determine the molecular organization, morphology at micro and nanometer scales and crystallinity. This supramolecular structure is a key factor in the optical and electrical properties of the film. The ultraviolet-visible absorption revealed an uniform growth of the PVD films. The optical and atomic force microscopy images showed a homogeneous surface of the film at micro and nanometer scales. A preferential orientation of the molecules in the PVD films was determined via infrared absorption. The X-ray diffraction showed that both powder and PVD film are in the crystalline form. (author)

  3. Rapid fabrication of hierarchically structured supramolecular nanocomposite thin films in one minute

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Ting; Kao, Joseph

    2016-11-08

    Functional nanocomposites containing nanoparticles of different chemical compositions may exhibit new properties to meet demands for advanced technology. It is imperative to simultaneously achieve hierarchical structural control and to develop rapid, scalable fabrication to minimize degradation of nanoparticle properties and for compatibility with nanomanufacturing. The assembly kinetics of supramolecular nanocomposite in thin films is governed by the energetic cost arising from defects, the chain mobility, and the activation energy for inter-domain diffusion. By optimizing only one parameter, the solvent fraction in the film, the assembly kinetics can be precisely tailored to produce hierarchically structured thin films of supramolecular nanocomposites in approximately one minute. Moreover, the strong wavelength dependent optical anisotropy in the nanocomposite highlights their potential applications for light manipulation and information transmission. The present invention opens a new avenue in designing manufacture-friendly continuous processing for the fabrication of functional nanocomposite thin films.

  4. Formation and thermodynamic stability of (polymer + porphyrin) supramolecular structures in aqueous solutions

    International Nuclear Information System (INIS)

    Costa, Viviana C.P. da; Hwang, Barrington J.; Eggen, Spencer E.; Wallace, Megan J.; Annunziata, Onofrio

    2014-01-01

    Highlights: • Thermodynamic stability of a (polymer + porphyrin) supramolecular structure was characterized. • Isothermal titration calorimetry provided two ways to determine reaction enthalpies. • Exothermic (polymer + porphyrin) binding competes with porphyrin self-association. • (Polymer + porphyrin) binding is entropically favored with respect to porphyrin self-association. • Spectral shifts show importance of porphyrin central hydrogens in polymer binding. - Abstract: Optical properties of porphyrins can be tuned through (polymer + porphyrin) (host + guest) binding in solution. This gives rise to the formation of supramolecular structures. In this paper, the formation, thermodynamic stability and spectroscopic properties of (polymer + porphyrin) supramolecular structures and their competition with porphyrin self-association were investigated by both isothermal titration calorimetry (ITC) and absorption spectroscopy. Specifically, reaction enthalpies and equilibrium constants were measured for meso-tetrakis(4-sulfonatophenyl) porphyrin (TPPS) self-association and TPPS binding to the polymer poly(vinylpyrrolidone) (PVP, 40 kg/mol) in aqueous solutions at pH 7 and three different temperatures (12, 25 and 37 °C). ITC, compared to spectroscopic techniques, provides two independent means to determine reaction enthalpies: direct measurements and Van’t Hoff plot. This was used as a criterion to assess that (1) self-association of TPPS is limited to the formation of dimers and (2) TPPS binds to PVP in its monomeric state only. The formation of TPPS dimers and (PVP + TPPS) supramolecular structures are both enthalpically driven. However, (polymer + porphyrin) binding was found to be entropically favored compared to dimerization. Furthermore, the reaction enthalpies of these two processes significantly depend on temperature. This behavior was attributed to hydrophobic interactions. Finally, the limiting absorption spectra of monomeric, dimeric and polymer

  5. Synthesis and crystal structure of a wheel-shaped supramolecular ...

    Indian Academy of Sciences (India)

    elucidation of the structure of the final product. The details of the structural parameters and the non-covalent ... tra for 1 and the bulk product were recorded on a. Bruker AMX-400 FT-NMR spectrometer. ICPMS was .... certed fashion to complete the ring structure (figure 2).6. Examples of metal-based trigonal-prisms were ...

  6. Hydrogen-Bonded Polymer-Porphyrin Assemblies in Water: Supramolecular Structures for Light Energy Conversion.

    Science.gov (United States)

    Kutz, Anne; Alex, Wiebke; Krieger, Anja; Gröhn, Franziska

    2017-09-01

    In this study, a new type of functional, self-assembled nanostructure formed from porphyrins and polyamidoamine dendrimers based on hydrogen bonding in an aqueous solution is presented. As the aggregates formed are promising candidates for solar-energy conversion, their photocatalytic activity is tested using the model reaction of methyl viologen reduction. The self-assembled structures show significantly increased activity as compared to unassociated porphyrins. Details of interaction forces driving the supramolecular structure formation and regulating catalytic efficiency are fundamentally discussed. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Irreversible transformation of the porphyrin supramolecular structures under a water vapor environment

    International Nuclear Information System (INIS)

    Ye Ming; Zhang Yi

    2011-01-01

    Supramolecular structures formed by H 4 TPPS 4 2- have been widely used for different applications. In this paper, the stability of H 4 TPPS 4 2- nanorods on mica substrate is investigated by atom force microscopy (AFM) observation.An irreversible transformation of H 4 TPPS 4 2- from nanorods (3.8±0.4 nm in height) to a lower film structure (1.9±0.4 nm in height) was found with the samples incubated at various relative humidities (RH). The transformation rate depends strongly on the RH and environment temperature. (authors)

  8. Differences in Cellulosic Supramolecular Structure of Compositionally Similar Rice Straw Affect Biomass Metabolism by Paddy Soil Microbiota.

    Directory of Open Access Journals (Sweden)

    Tatsuki Ogura

    Full Text Available Because they are strong and stable, lignocellulosic supramolecular structures in plant cell walls are resistant to decomposition. However, they can be degraded and recycled by soil microbiota. Little is known about the biomass degradation profiles of complex microbiota based on differences in cellulosic supramolecular structures without compositional variations. Here, we characterized and evaluated the cellulosic supramolecular structures and composition of rice straw biomass processed under different milling conditions. We used a range of techniques including solid- and solution-state nuclear magnetic resonance (NMR and Fourier transform infrared spectroscopy followed by thermodynamic and microbial degradability characterization using thermogravimetric analysis, solution-state NMR, and denaturing gradient gel electrophoresis. These measured data were further analyzed using an "ECOMICS" web-based toolkit. From the results, we found that physical pretreatment of rice straw alters the lignocellulosic supramolecular structure by cleaving significant molecular lignocellulose bonds. The transformation from crystalline to amorphous cellulose shifted the thermal degradation profiles to lower temperatures. In addition, pretreated rice straw samples developed different microbiota profiles with different metabolic dynamics during the biomass degradation process. This is the first report to comprehensively characterize the structure, composition, and thermal degradation and microbiota profiles using the ECOMICS toolkit. By revealing differences between lignocellulosic supramolecular structures of biomass processed under different milling conditions, our analysis revealed how the characteristic compositions of microbiota profiles develop in addition to their metabolic profiles and dynamics during biomass degradation.

  9. Supramolecular Nanostructures Based on Cyclodextrin and Poly(ethylene oxide: Syntheses, Structural Characterizations and Applications for Drug Delivery

    Directory of Open Access Journals (Sweden)

    Yue Zheng

    2016-05-01

    Full Text Available Cyclodextrins (CDs have been extensively studied as drug delivery carriers through host–guest interactions. CD-based poly(pseudorotaxanes, which are composed of one or more CD rings threading on the polymer chain with or without bulky groups (or stoppers, have attracted great interest in the development of supramolecular biomaterials. Poly(ethylene oxide (PEO is a water-soluble, biocompatible polymer. Depending on the molecular weight, PEO can be used as a plasticizer or as a toughening agent. Moreover, the hydrogels of PEO are also extensively studied because of their outstanding characteristics in biological drug delivery systems. These biomaterials based on CD and PEO for controlled drug delivery have received increasing attention in recent years. In this review, we summarize the recent progress in supramolecular architectures, focusing on poly(pseudorotaxanes, vesicles and supramolecular hydrogels based on CDs and PEO for drug delivery. Particular focus will be devoted to the structures and properties of supramolecular copolymers based on these materials as well as their use for the design and synthesis of supramolecular hydrogels. Moreover, the various applications of drug delivery techniques such as drug absorption, controlled release and drug targeting based CD/PEO supramolecular complexes, are also discussed.

  10. Supramolecular structure of S-(+)-marmesin-a linear ...

    Indian Academy of Sciences (India)

    The title compound, C14H14O4, a linear dihydrofuranocoumarin, was isolated from the bark of Aegle marmelos, a plant widely used in Ayurvedic system of medicine for the treatment of various ailments. The crystal structure was determined from X-ray diffraction data using direct methods. The compound crystallizes into ...

  11. Supramolecular Assembly of Calcium Metal - Organic Frameworks with Structural Transformation

    Czech Academy of Sciences Publication Activity Database

    Liang, P.-Ch.; Liu, H.-K.; Yeh, Ch.-T.; Lin, Ch.-H.; Zima, Vítězslav

    2011-01-01

    Roč. 11, č. 3 (2011), 699-708 ISSN 1528-7483 R&D Projects: GA ČR GA203/08/0208 Institutional research plan: CEZ:AV0Z40500505 Keywords : metal - organic frameworks * calcium * structure Subject RIV: CA - Inorganic Chemistry Impact factor: 4.720, year: 2011

  12. Role of supramolecular cellulose structures in enzymatic hydrolysis of plant cell walls

    DEFF Research Database (Denmark)

    Thygesen, Lisbeth Garbrecht; Hidayat, Budi Juliman; Johansen, Katja Salomon

    2011-01-01

    The study of biomass deconstruction by enzymatic hydrolysis has hitherto not focussed on the importance of supramolecular structures of cellulose. In lignocellulose fibres, regions with a different organisation of the microfibrils are present. These regions are called dislocations or slip planes...... mixture on hydrothermally treated wheat straw, it was found that the fibres were cut into segments corresponding to the sections between the dislocations initially present, as has previously been observed for acid hydrolysis of softwood pulps. The results indicate that dislocations are important during...

  13. Solid-state supramolecular structure of tetrakis(1-(diaminomethylene)thiouron-1-ium) pyromellate

    Science.gov (United States)

    Janczak, Jan

    2018-03-01

    The single crystals of tetrakis(1-(diaminomethylene)thiouron-1-ium) pyromellate suitable for the X-ray analysis were grown using a solution growth technique at room temperature. The compound crystallises in the centrosymmetric space group P21/c of the monoclinic system. Asymmetric unit consists of half of the tetrakis(1-(diaminomethylene)thiouron-1-ium) pyromellate molecule. Both independent parts of the 1-(diaminomethylene)-thiouron-1-ium cations are not strictly planar, but twisted. Both planar arms of the cation are oppositely rotated around the Csbnd N bonds involving the central N atom of the cation. The arrangement of the oppositely charged components, i.e. 1-(diaminomethylene)-thiouron-1-ium cations and pyromellate(4-) anion is determined by the Nsbnd H⋯O hydrogen bonds with R22(8) and R21(6) graphs forming supramolecular tetrakis(1-(diaminomethylene)-thiouron-1-ium) pyromellate units that further interact each other forming three dimensional hydrogen bonded network. Hirshfeld surface and the analysis of the 2D-fingerprint plots are illustrating both qualitatively and quantitatively interactions governing the formation of the supramolecular tetrakis(1-(diaminomethylene)-thiouron-1-ium) pyromellate complex as well as the mutual arrangement of the supramolecules in the crystal. The compound was also characterized by the FT-IR and Raman spectroscopy. Assignment of the bands have been supported by the isotropic frequency shift.

  14. Ordered supramolecular oligothiophene structures on passivated silicon surfaces

    Science.gov (United States)

    Liu, Renjie

    Carbon nanotubes (CNTs) with extraordinary properties and thus many potential applications have been predicted to be the best reinforcements for the next-generation multifunctional composite materials. Difficulties exist in transferring the most use of the unprecedented properties of individual CNTs to macroscopic forms of CNT assemblies. Therefore, this thesis focuses on two main goals: 1) discussing the issues that influence the performance of bulk CNT products, and 2) fabricating high-performance dry CNT films and composite films with an understanding of the fundamental structure-property relationship in these materials. Dry CNT films were fabricated by a winding process using CNT arrays with heights of 230 mum, 300 im and 360 mum. The structures of the as-produced films, as well as their mechanical and electrical properties were examined in order to find out the effects of different CNT lengths. It was found that the shorter CNTs synthesized by shorter time in the CVD furnace exhibited less structural defects and amorphous carbon, resulting in more compact packing and better nanotube alignment when made into dry films, thus, having better mechanical and electrical performance. A novel microcombing approach was developed to mitigate the CNT waviness and alignment in the dry films, and ultrahigh mechanical properties and exceptional electrical performance were obtained. This method utilized a pair of sharp surgical blades with microsized features at the blade edges as micro-combs to, for the first time, disentangle and straighten the wavy CNTs in the dry-drawn CNT sheet at single-layer level. The as-combed CNT sheet exhibited high level of nanotube alignment and straightness, reduced structural defects, and enhanced nanotube packing density. The dry CNT films produced by microcombing had a very high Young's modulus of 172 GPa, excellent tensile strength of 3.2 GPa, and unprecedented electrical conductivity of 1.8x10 5 S/m, which were records for CNT films or

  15. Influence of the electric field on supramolecular structure and properties of amyloid-specific reagent Congo red.

    Science.gov (United States)

    Spólnik, Paweł; Król, Marcin; Stopa, Barbara; Konieczny, Leszek; Piekarska, Barbara; Rybarska, Janina; Zemanek, Grzegorz; Jagusiak, Anna; Piwowar, Piotr; Szoniec, Grzegorz; Roterman, Irena

    2011-10-01

    Among specific amyloid ligands, Congo red and its analogues are often considered potential therapeutic compounds. However, the results of the studies so far have not been univocal because the properties of this dye, derived mostly from its supramolecular nature, are still poorly understood. The supramolecular structure of Congo red, formed by π-π stacking of dye molecules, is susceptible to the influence of the electric field, which may significantly facilitate electron delocalization. Consequently, the electric field may generate altered physico-chemical properties of the dye. Enhanced electron delocalization, induced by the electric field, alters the total charge of Congo red, making the dye more acidic (negatively charged). This is a consequence of withdrawing electrons from polar substituents of aromatic rings-sulfonic and amino groups-thus increasing their tendency to dissociate protons. The electric field-induced charge alteration observed in electrophoresis depends on dye concentration. This concentration-dependent charge alteration effect disappears when the supramolecular structure disintegrates in DMSO. Dipoles formed from supramolecular fibrillar species in the electric field become ordered in the solution, introducing the modified arrangement to liquid crystalline phase. Experimental results and theoretical studies provide evidence confirming predictions that the supramolecular character of Congo red is the main reason for its specific properties and reactivity.

  16. Synthesis, spectral, crystal structure, thermal behavior, antimicrobial and DNA cleavage potential of two octahedral cadmium complexes: A supramolecular structure

    Science.gov (United States)

    Montazerozohori, M.; Musavi, S. A.; Masoudiasl, A.; Naghiha, A.; Dusek, M.; Kucerakova, M.

    2015-02-01

    Two new cadmium(II) complexes with the formula of CdL2(NCS)2 and CdL2(N3)2 (in which L is 2,2-dimethyl-N,N‧-bis-(3-phenyl-allylidene)-propane-1,3-diamine) have been synthesized and characterized by elemental analysis, molar conductivity measurements, FT/IR, UV-Visible, 1H and 13C NMR spectra and X-ray studies. The crystal structure analysis of CdL2(NCS)2 indicated that it crystallizes in orthorhombic system with space group of Pbca. Two Schiff base ligands are bonded to cadmium(II) ion as N2-donor chelate. Coordination geometry around the cadmium ion was found to be partially distorted octahedron. The Cd-Nimine bond distances are found in the range of 2.363(2)-2.427(2) Å while the Cd-Nisothiocyanate bond distances are 2.287(2) Å and 2.310(2) Å. The existence of C-H⋯π and C-H⋯S interactions in the CdL2(NCS)2 crystal leads to a supramolecular structure in its network. Then cadmium complexes were screened in vitro for their antibacterial and antifungal activities against two Gram-negative and two Gram-positive bacteria and also against Candida albicans as a fungus. Moreover, the compounds were subjected for DNA-cleavage potential by gel electrophoresis method. Finally thermo-gravimetric analysis of the complexes was applied for thermal behavior studies and then some thermo-kinetics activation parameters were evaluated.

  17. Supramolecular structures of peptide assemblies in membranes by neutron off-plane scattering: method of analysis.

    Science.gov (United States)

    Yang, L; Weiss, T M; Harroun, T A; Heller, W T; Huang, H W

    1999-11-01

    In a previous paper (Yang et al., Biophys. J. 75:641-645, 1998), we showed a simple, efficient method of recording the diffraction patterns of supramolecular peptide assemblies in membranes where the samples were prepared in the form of oriented multilayers. Here we develop a method of analysis based on the diffraction theory of two-dimensional liquids. Gramicidin was used as a prototype model because its pore structure in membrane in known. At full hydration, the diffraction patterns of alamethicin and magainin are similar to gramicidin except in the scale of q (the momentum transfer of scattering), clearly indicating that both alamethicin and magainin form pores in membranes but of different sizes. When the hydration of the multilayer samples was decreased while the bilayers were still fluid, the in-plane positions of the membrane pores became correlated from one bilayer to the next. We believe that this is a new manifestation of the hydration force. The effect is most prominent in magainin patterns, which are used to demonstrate the method of analysis. When magainin samples were further dehydrated or cooled, the liquid-like diffraction turned into crystal-like patterns. This discovery points to the possibility of investigating the supramolecular structures with high-order diffraction.

  18. Supramolecular isomerism in cadmium (II) coordination polymers from benzene-1,3,5-tribenzoate (BTB): Syntheses, structures and luminescent properties

    Science.gov (United States)

    Zhang, Jian-Yong; Cui, Peng-Hui; Shi, Jun-Xia; Zhang, Na; Deng, Wei

    2017-12-01

    By tuning the solvent mixture, four CdII-based compounds, [Cd3(BTB)2(DMA)4]·2DMA (1α), [Cd3(BTB)2(DMA)4]·2DMA (1β), [Cd3(BTB)2(DMF)4]·2DMF (1γ), Cd2(BTB)(HCOO)(DMF)3 (2) have been successfully separated from H3BTB ligand and Cd(NO3)2 salts. Structural analyses revealed that compounds 1α, 1β and 1γ are iso-structural and have essentially identical local and two-dimensional structures constructed from trinuclear Cd3(OCO)6 unit. Their structural differences only arise from the different packing fashions, which are novel modes of supramolecular isomerism in coordination polymers. Compound 2 displays 3D two-fold interpenetrated network based on 1D infinite Cd3(μ1,1,3-OCO)2(HCOO) chains containing mixed BTB3- and formate ligands. The fluorescence measurements show that compounds 2 exhibit red-shifts (about 25 nm) in the solid state, compared with three iso-structural 1α, 1β and 1γ, and this can be attributed to the cooperative effects of intraligand π-π* transitions and ligand-to-metal charge transfer (LMCT).

  19. A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems

    Directory of Open Access Journals (Sweden)

    Christer B. Aakeröy

    2015-09-01

    Full Text Available As halogen bonds gain prevalence in supramolecular synthesis and materials chemistry, it has become necessary to examine more closely how such interactions compete with or complement hydrogen bonds whenever both are present within the same system. As hydrogen and halogen bonds have several fundamental features in common, it is often difficult to predict which will be the primary interaction in a supramolecular system, especially as they have comparable strength and geometric requirements. To address this challenge, a series of molecules containing both hydrogen- and halogen-bond donors were co-crystallized with various monotopic, ditopic symmetric and ditopic asymmetric acceptor molecules. The outcome of each reaction was examined using IR spectroscopy and, whenever possible, single-crystal X-ray diffraction. 24 crystal structures were obtained and subsequently analyzed, and the synthon preferences of the competing hydrogen- and halogen-bond donors were rationalized against a background of calculated molecular electrostatic potential values. It has been shown that readily accessible electrostatic potentials can offer useful practical guidelines for predicting the most likely primary synthons in these co-crystals as long as the potential differences are weighted appropriately.

  20. Combining supramolecular chemistry with biology.

    Science.gov (United States)

    Uhlenheuer, Dana A; Petkau, Katja; Brunsveld, Luc

    2010-08-01

    Supramolecular chemistry has primarily found its inspiration in biological molecules, such as proteins and lipids, and their interactions. Currently the supramolecular assembly of designed compounds can be controlled to great extent. This provides the opportunity to combine these synthetic supramolecular elements with biomolecules for the study of biological phenomena. This tutorial review focuses on the possibilities of the marriage of synthetic supramolecular architectures and biological systems. It highlights that synthetic supramolecular elements are for example ideal platforms for the recognition and modulation of proteins and cells. The unique features of synthetic supramolecular systems with control over size, shape, valency, and interaction strength allow the generation of structures fitting the demands to approach the biological problems at hand. Supramolecular chemistry has come full circle, studying the biology and its molecules which initially inspired its conception.

  1. Supramolecular Structure and Mechanical Characteristics of Ultrahigh-Molecular-Weight Polyethylene-Inorganic Nanoparticle Nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Okhlopkova, T. A.; Borisova, R. V.; Nikiforov, L. A.; Spiridonov, A. M.; Okhlopkova, A. A.; Cho, Jin-Ho [North-Eastern Federal University, Yakutsk (Russian Federation); Jeong, Dae-Yong [Inha University, Incheon (Korea, Republic of)

    2016-04-15

    We investigated the mechanical properties and structure of polymeric nanocomposites (PNCs) with anultrahigh-molecular-weight polyethylene (UHMWPE) matrix and aluminum and silicon oxide and nitride nanoparticle (NP) fillers. Mixing with a paddle mixer or by joint mechanical activation in a planetary mill was used for the PNC preparation. Joint mechanical activation afforded PNCs with better mechanical properties than paddle mixing. Scanning electron microscopy suggested that the poorer mechanical properties can be attributed to the disordered regions and imperfect spherulites in the PNC supramolecular structure arising from paddle mixing. The better mechanical properties observed with joint mechanical activation may derive from the uniform NP distribution in the polymer matrix and absence of disordered regions.

  2. Epitaxial ordering of a perylenetetracarboxylic diimide-melamine supramolecular network driven by the Au(111)-(22x root 3) reconstruction

    NARCIS (Netherlands)

    Silly, Fabien; Shaw, Adam Q.; Briggs, G. A. D.; Castell, Martin R.

    2008-01-01

    Substrate mediated ordering and intermolecular interactions are used to create a long-range supramolecular network of perylenetetracarboxylic diimide and melamine on a reconstructed Au(111)-(22x root 3) surface. Scanning tunneling microscopy reveals that the network is composed of a succession of

  3. Supramolecular structure of a perylene derivative in thin films made by vacuum thermal evaporation

    International Nuclear Information System (INIS)

    Fernandes, Jose Diego

    2015-01-01

    The supramolecular arrangement of organic thin films is a factor that influences both optical and electrical properties of these films and, consequently, the technological applications involving organic electronics. In this dissertation, thin films of a perylene derivative (bis butylimido perylene, acronym BuPTCD) were produced by physical vapor deposition (PVD) using vacuum thermal evaporation. The aim of this work was to investigate the supramolecular arrangement of BuPTCD films, which implies to control the thickness at nanometer scale and to determine the molecular organization, the morphology (at nano and micrometer scales) and the crystallinity, besides the stability of this arrangement as a function of the temperature. Optical properties (such as absorption and emission) and electrical properties (such as conductivity and photoconductivity) were also determined. The UV-Vis absorption spectra revealed a controlled growth (uniform) of the BuPTCD films. Atomic force and optical microscopy images showed a homogeneous surface of the film at nano and micrometer scales, respectively. The X-ray diffraction showed that the BuPTCD powder and PVD film have different crystalline structures, with the BuPTCD molecules head-on oriented in the PVD films, supported on the substrate surface by the side group (FTIR). This structure favors the light emission (photoluminescence) by the formation of excimers. The thermal treatment (200°C for 10 min) does not affect the molecular organization of the PVD films, showing a thermal stability of the BuPTCD supramolecular arrangement under these circumstances. The electrical measurements (DC) showed a linear increase of the current as a function of the tension, which is characteristic of ohmic behavior. Also, the films exhibited an increase of current by 2 orders of magnitude when exposed to light (photoconductive properties). Finally, BuPTCD films were exposed to vapor of trifluoroacetic acid (TFA) to verify the sensitivity of the Bu

  4. The supramolecular structure of liquid water and quantum coherent processes in biology

    International Nuclear Information System (INIS)

    Ninno, A De; Castellano, A Congiu; Giudice, E Del

    2013-01-01

    Vibrational spectroscopy provides a powerful tool to understand the molecular structures. When applied to the liquid water, this technique reveals so many details which can also shed a light on the supramolecular arrangement of the most ubiquitous of the substances. In particular, the two fluid model of water, proposed several decades ago, founds experimental evidence. Moreover, some fundamental parameters calculated in the realm of the theory of Quantum ElectroDynamics applied to liquid water can be actually measured showing an excellent agreement with the theory. This allows to add a dynamical origin to the mixed cluster model of water well known by the biologists for fifty years and opens the way to the dawn of a real quantum biology.

  5. Linear Viscoelastic and Dielectric Relaxation Response of Unentangled UPy-Based Supramolecular Networks

    DEFF Research Database (Denmark)

    Shabbir, Aamir; Javakhishvili, Irakli; Cerveny, Silvina

    2016-01-01

    Supramolecular polymers possess versatile mechanical properties and a unique ability to respond to external stimuli. Understanding the rich dynamics of such associative polymers is essential for tailoring user-defined properties in many products. Linear copolymers of 2-methoxyethyl acrylate (MEA)...

  6. Synthesis, Crystal Structures, and Photoluminescent Properties of Two Supramolecular Architectures Based on Difunctional Ligands Containing Imidazolyl and Carboxyl Groups

    Directory of Open Access Journals (Sweden)

    Mei-An Zhu

    2017-07-01

    Full Text Available Two new supramolecular architectures, namely, [Cd(L12(H2O]n (1 and [Ni(L22(H2O]n (2, were synthesized by the reaction of corresponding metal salts of CdCl2·2.5H2O and NiCl2·6H2O with 2-(1H-imidazol-4-ylbenzoic acid (HL1 and 3-(1H-imidazol-4-ylbenzoic acid (HL2 respectively, and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and powder X-ray diffraction (PXRD. Both HL1 and HL2 ligands are deprotonated to be L1- and L2- anions that coordinate with Cd(II and Ni(II atoms to form two-dimensional (2D layer structure. Topologically, complex 1 is a 2D network with (4, 4 sql topology, while 2 is a typical 63-hcb topology net. Complex 1 exhibits intense light blue emission in the solid state at room temperature.

  7. Rigidity of poly-L-glutamic acid scaffolds: Influence of secondary and supramolecular structure

    Energy Technology Data Exchange (ETDEWEB)

    Perticaroli, Stefania [ORNL; Ehlers, Georg [ORNL; Feygenson, Mikhail [ORNL; Sokolov, Alexei P [ORNL

    2015-01-01

    Poly-L-glutamic acid (PGA) is a widely used biomaterial, with applications ranging from drug delivery and biological glues to food products and as a tissue engineering scaffold. A biodegradable material with flexible conjugation functional groups, tunable secondary structure, and mechanical properties, PGA has potential as a tunable matrix material in mechanobiology. Some recent studies in proteins connecting dynamics, nanometer length scale rigidity, and secondary structure suggest a new point of view from which to analyze and develop this promising material. Our paper characterizes the structure, topology, and rigidity properties of PGA prepared with different molecular weights and secondary structures through various techniques including scanning electron microscopy, FTIR, light, and neutron scattering spectroscopy. On the length scale of a few nanometers, rigidity is determined by hydrogen bonding interactions in the presence of neutral species and by electrostatic interactions when the polypeptide is negatively charged. Finally, when probed over hundreds of nanometers, the rigidity of these materials is modified by long range intermolecular interactions that are introduced by the supramolecular structure.

  8. Controllable supramolecular structures and luminescent properties of unique trimeric Zn(II) 8-hydroxyquinolinates tuned by functional substituents.

    Science.gov (United States)

    Yuan, Guozan; Huo, Yanping; Nie, Xiaoli; Jiang, Hong; Liu, Bin; Fang, Xiaoming; Zhao, Fenghua

    2013-02-28

    We reported here the self-assembly of two supramolecular structures based on similar trimeric Zn(II) units that are built from novel 2-substituted 8-hydroxyquinoline ligands and coordination Zn(II) ions. The aggregation behavior of zinc salt and ligand in solution was investigated by a variety of techniques, including (1)H NMR, UV-vis and photoluminescence (PL). In the solid state, the supramolecular structures can be controlled by the substituted groups (-NO(2) and -F) via intermolecular interaction, such as π···π stacking, C-H···O, and C-F···F-C interactions. As a result, the two trimeric Zn(II) complexes exhibit disparate photophysical properties. The present research holds great promise in the development of novel multinuclear Zn(II) materials, and may contribute to the understanding of structure-property relationships.

  9. Structural Consequences of Anionic Host-Cationic Guest Interactions in a Supramolecular Assembly

    Energy Technology Data Exchange (ETDEWEB)

    Pluth, Michael D.; Johnson, Darren W.; Szigethy, Geza; Davis, Anna V.; Teat, Simon J.; Oliver, Allen G.; Bergman, Robert G.; Raymond, Kenneth N.

    2008-07-09

    The molecular structure of the self-assembled supramolecular assembly [M{sub 4}L{sub 6}]{sup 12-} has been explored with different metals (M = Ga{sup III}, Fe{sup III}, Ti{sup IV}) and different encapsulated guests (NEt{sub 4}{sup +}, BnNMe{sub 3}{sup +}, Cp{sub 2}Co{sup +}, Cp*{sub 2}Co{sup +}) by X-ray crystallography. While the identity of the metal ions at the vertices of the M{sub 4}L{sub 6} structure is found to have little effect on the assembly structure, encapsulated guests significantly distort the size and shape of the interior cavity of the assembly. Cations on the exterior of the assembly are found to interact with the assembly through either {pi}-{pi}, cation-{pi}, or CH-{pi} interactions. In some cases, the exterior guests interact with only one assembly, but cations with the ability to form multiple {pi}-{pi} interactions are able to interact with adjacent assemblies in the crystal lattice. The solvent accessible cavity of the assembly is modeled using the rolling probe method and found to range from 253-434 {angstrom}{sup 3}, depending on the encapsulated guest. Based on the volume of the guest and the volume of the cavity, the packing coefficient for each host-guest complex is found to range from 0.47-0.67.

  10. Hydrogen bonded 1D-3D supramolecular structures from Benzylamine and organic acidic components

    Science.gov (United States)

    Gao, Xingjun; Li, XiaoLiang; Jin, Shouwen; Hu, Kaikai; Guo, Jianzhong; Guo, Ming; Xu, Weiqiang; Wang, Daqi

    2018-03-01

    Cocrystallization of the commonly available organic amine, benzylamine, with a series of organic acids afforded a total of seven organic salts with the compositions: (benzylamine)2: (p-nitrophenol)2: (H2O) (1) [(HL)2+⋯(npl-)2⋯(H2O), npl- = p-nitrophenolate], (benzylamine): (4-tert-butylbenzoic acid) (2) [(HL+)⋯(tba-), tba- = 4-tert-butylbenzoate], (benzylamine): (3,4-dichlorobenzoic acid) (3) [(HL+)⋯dcba-), dcba- = 3,4-dichlorobenzoate], (benzylamine): (2,5-dihydroxybenzoic acid) (4) [(HL+)⋯(dhba-), dhba- = 2,5-dihydroxybenzoate], (benzylamine): (2-bromo-but-2-enedioic acid) (5) [(HL+)⋯(Hbba-), Hbba- = 2-bromo-hydrogenbut-2-enedioate], (benzylamine): (2,6-pyridinedicarboxylic acid) (6) [(HL+)⋯(Hpdc-), Hpdc- = 2,6-pyridine hydrogendicarboxylate], and (benzylamine)2: (3-nitrophthalic acid): 2(H2O) (7) [(HL+)2⋯(npa2-)⋯(H2O)2, npa2- = 3-nitrophthalate]. The seven salts have been characterised by X-ray diffraction analysis, IR, and elemental analysis, and the melting points of all the salts were also reported. And their structural and supramolecular aspects are fully analyzed. The results reveal that among the seven investigated crystals the NH2 in the benzylamine are protonated when the organic acids are deprotonated, and the crystal packing is interpreted in terms of the strong charge-assisted Nsbnd H⋯O hydrogen bond between the NH3+ and deprotonated acidic groups. Except the Nsbnd H⋯O hydrogen bond, the Osbnd H⋯O hydrogen bonds (charge assisted or neutral) were also found at the salts 1, 4, 5, 6, and 7. Further analysis of the crystal packing of the salts indicated that a different family of additional CHsbnd O/CH2sbnd O, CH-π/CH2-π, Cπ-Cπ, Osbnd O, O-Cπ, O-π, and Cl-π associations also contribute to the stabilization and expansion of the total high-dimensional framework structures. For the coexistence of the various weak nonbonding interactions, these structures adopted a variety of

  11. Solid structures of the stepwise self-assembled copillar[5]arene-based supramolecular polymers

    Energy Technology Data Exchange (ETDEWEB)

    Park, Yeon Sil; Hwang, Seong Min; Shin, Jae Yeon; Paek, Kyung Soo [Dept. of Chemistry, Soongsil University, Seoul (Korea, Republic of)

    2016-10-15

    Development of supramolecular polymer has attracted much interest because of their interesting properties such as stimuli-responsiveness, recycling, self-healing and degradability, and their consequential applications. The essential feature of this class of polymers is the self-assembly of discrete monomeric subunits via non-covalent interactions or dynamic covalent bonds. Among the many monomeric subunits, pillar[n]arenes have been ideal building blocks for the fabrication of polymeric supramolecules because of their intrinsic characteristics. The ring-shaped morphologies in supramolecular polymer P are probably due to the tendency of the end-to-end connection in the solid state of long flexible supramolecular chains. The size increase of nano-rings as the stepwise addition increases might be due to the fact that the linear supramolecular polymer P in solution seems to be maintained until the nano-ring formation by solidification.

  12. The crystal structures of three pyrazine-2,5-dicarb-oxamides: three-dimensional supra-molecular structures.

    Science.gov (United States)

    Cati, Dilovan S; Stoeckli-Evans, Helen

    2017-05-01

    The complete mol-ecules of the title compounds, N 2 , N 5 -bis-(pyridin-2-ylmeth-yl)pyrazine-2,5-dicarboxamide, C 18 H 16 N 6 O 2 (I), 3,6-dimethyl- N 2 , N 5 -bis-(pyridin-2-yl-meth-yl)pyrazine-2,5-dicarboxamide, C 20 H 20 N 6 O 2 (II), and N 2 , N 5 -bis-(pyridin-4-ylmeth-yl)pyrazine-2,5-dicarboxamide, C 18 H 16 N 6 O 2 (III), are generated by inversion symmetry, with the pyrazine rings being located about centres of inversion. Each mol-ecule has an extended conformation with the pyridine rings inclined to the pyrazine ring by 89.17 (7)° in (I), 75.83 (8)° in (II) and by 82.71 (6)° in (III). In the crystal of (I), mol-ecules are linked by N-H⋯N hydrogen bonds, forming layers lying parallel to the bc plane. The layers are linked by C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular structure. In the crystal of (II), mol-ecules are also linked by N-H⋯N hydrogen bonds, forming layers lying parallel to the (10-1) plane. As in (I), the layers are linked by C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular structure. In the crystal of (III), mol-ecules are again linked by N-H⋯N hydrogen bonds, but here form corrugated sheets lying parallel to the bc plane. Within the sheets, neighbouring pyridine rings are linked by offset π-π inter-actions [inter-centroid distance = 3.739 (1) Å]. The sheets are linked by C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular structure. Compound (I) crystallizes in the monoclinic space group P 2 1 / c . Another monoclinic polymorph, space group C 2/ c , has been reported on by Cockriel et al. [ Inorg. Chem. Commun. (2008), 11 , 1-4]. The mol-ecular structures of the two polymorphs are compared.

  13. Structural and morphological changes in supramolecular-structured polymer electrolyte membrane fuel cell on addition of phosphoric acid

    Science.gov (United States)

    Hendrana, S.; Pryliana, R. F.; Natanael, C. L.; Rahayu, I.

    2018-03-01

    Phosphoric acid is one agents used in membrane fuel cell to modify ionic conductivity. Therefore, its distribution in membrane is a key parameter to gain expected conductivity. Efforts have been made to distribute phosphoric acid in a supramolecular-structured membrane prepared with a matrix. To achieve even distribution across bulk of the membrane, the inclusion of the polyacid is carried out under pressurized chamber. Image of scanning electron microscopy (SEM) shows better phosphoric acid distribution for one prepared in pressurized state. It also leads in better performing in ionic conductivity. Moreover, data from differential scanning calorimetry (DSC) indicate that the addition of phosphoric acid is prominent in the change of membrane structure, while morphological changes are captured in SEM images.

  14. A new supramolecular chromium(III) complex: Synthesis, structural determination, optical study, magnetic and antibacterial activity

    Science.gov (United States)

    Dridi, Rihab; Dhieb, Cyrine; Cherni, Saoussen Namouchi; Boudjada, Nassira Chniba; Sadfi Zouaoui, Najla; Zid, Mohamed Faouzi

    2018-01-01

    A new chromium (III) complex 1,5-Naphthyridine Trans-diaquadioxalatochromate (III) dihydrate, had been synthesized by self-assembly of chromium (III) nitrate with oxalic acid and 1,5-Naphthyridine. The complex was characterized by X-ray diffraction, Fourier Transform Infrared spectroscopy, thermogravimetric analysis and UV-Visible spectroscopy. The crystal morphology was carried out using Bravais-Friedel-Donnay-Harker (BFDH) model. Single crystal X-Ray structure determination revealed that the complex posses two crystallographically independent Cr(III) centers. Each Cr(III) has a distorted octahedron geometry involving two axial O atoms from two water molecules and four equatorial O atoms from two oxalate dianions forming trans-[Cr(C2O4)2(H2O)2]- complex anions. The charge compensation is accomplished by the incorporation of 1,5-Naphthyridine cations. Connection between these entities is ensured by means of strong hydrogen bonds giving rise to 3D supramolecular architecture. Hirshfeld surface analysis and the related 2D fingerprint plots were used for decoding plausible intermolecular interactions in the crystal packing. The magnetic properties of the complex had been investigated and discussed in the context of its structure. The antimicrobial activity was evaluated by disc diffusion method highlighting an antagonistic effect of the synthesized complex against Gram-positive and Gram-negative species.

  15. Structure-directing star-shaped block copolymers: supramolecular vesicles for the delivery of anticancer drugs.

    Science.gov (United States)

    Yang, Chuan; Liu, Shao Qiong; Venkataraman, Shrinivas; Gao, Shu Jun; Ke, Xiyu; Chia, Xin Tian; Hedrick, James L; Yang, Yi Yan

    2015-06-28

    Amphiphilic polycarbonate/PEG copolymer with a star-like architecture was designed to facilitate a unique supramolecular transformation of micelles to vesicles in aqueous solution for the efficient delivery of anticancer drugs. The star-shaped amphipilic block copolymer was synthesized by initiating the ring-opening polymerization of trimethylene carbonate (TMC) from methyl cholate through a combination of metal-free organo-catalytic living ring-opening polymerization and post-polymerization chain-end derivatization strategies. Subsequently, the self-assembly of the star-like polymer in aqueous solution into nanosized vesicles for anti-cancer drug delivery was studied. DOX was physically encapsulated into vesicles by dialysis and drug loading level was significant (22.5% in weight) for DOX. Importantly, DOX-loaded nanoparticles self-assembled from the star-like copolymer exhibited greater kinetic stability and higher DOX loading capacity than micelles prepared from cholesterol-initiated diblock analogue. The advantageous disparity is believed to be due to the transformation of micelles (diblock copolymer) to vesicles (star-like block copolymer) that possess greater core space for drug loading as well as the ability of such supramolecular structures to encapsulate DOX. DOX-loaded vesicles effectively inhibited the proliferation of 4T1, MDA-MB-231 and BT-474 cells, with IC50 values of 10, 1.5 and 1.0mg/L, respectively. DOX-loaded vesicles injected into 4T1 tumor-bearing mice exhibited enhanced accumulation in tumor tissue due to the enhanced permeation and retention (EPR) effect. Importantly, DOX-loaded vesicles demonstrated greater tumor growth inhibition than free DOX without causing significant body weight loss or cardiotoxicity. The unique ability of the star-like copolymer emanating from the methyl cholate core provided the requisite modification in the block copolymer interfacial curvature to generate vesicles of high loading capacity for DOX with significant

  16. A new zinc(II supramolecular square: Synthesis, crystal structure, thermal behavior and luminescence

    Directory of Open Access Journals (Sweden)

    Wang Xiu-Yan

    2015-01-01

    Full Text Available A new square-shaped Zn(II complex, namely, [Zn4(L4(phen4]•6H2O (1 (L = 2-hydroxynicotinate and phen = 1,10- phenanthroline, has been synthesized under hydrothermal condition. The crystal of 1 belongs to triclinic, space group P -1 with a = 10.773(2 Å, b = 12.641(3 Å, c = 13.573(3 Å, α = 107.44(3º, β = 102.66(3º, γ = 93.89(3°, C72H56N12O18Zn4, Mr = 1638.77, V = 1702.8(6 Å3 , Z = 1, Dc = 1.598 g/cm3 , S = 1.045, μ(MoKα = 1.475 mm-1 , F(000 = 836, R = 0.0472 and wR = 0.0919. In 1, four L ligands bridge four Zn(II atoms to form a square-shaped structure, where four phen ligands are respectively located on four corners of the square. The π-π stacking interactions extend the adjacent squares into a 1D supramolecular chain. The thermal behavior of 1 has been characterized. Moreover, its solid state luminescence property has been studied at room temperature.

  17. Supramolecular Chemistry

    Indian Academy of Sciences (India)

    antigen interactions. working in different areas such as chemical science, biological science, physical science, material science and so on. On the whole, supramolecular chemistry focuses on two over- lapping areas, 'supramolecules' and ...

  18. Correspondence between molecular functionality and crystal structures. Supramolecular chemistry of a family of homologated aminophenols.

    Science.gov (United States)

    Vangala, Venu R; Bhogala, Balakrishna R; Dey, Archan; Desiraju, Gautam R; Broder, Charlotte K; Smith, Philip S; Mondal, Raju; Howard, Judith A K; Wilson, Chick C

    2003-11-26

    The crystal structures and packing features of a family of 13 aminophenols, or supraminols, are analyzed and correlated. These compounds are divided into three groups: (a) compounds 1-5 with methylene spacers of the general type HO-C6H4-(CH2)n-C6H4-NH2 (n = 1 to 5) and both OH and NH2 in a para position; (b) compounds 1a, 2a, 2b, 2c, and 3a in which one or more of the methylene linkers in 1 to 3 are exchanged with an S-atom; and (c) compounds 2d, 1b, and 6a prepared with considerations of crystal engineering and where the crystal structures may be anticipated on the basis of structures 1-5,1a, 2a, 2b, 2c, and 3a. These 13 aminols can be described in terms of three major supramolecular synthons based on hydrogen bonding between OH and NH2 groups: the tetrameric loop or square motif, the infinite N(H)O chain, and the beta-As sheet. These three synthons are not completely independent of each other but interrelate, with the structures tending toward the more stable beta-As sheet in some cases. Compounds 1-5 show an alternation in melting points, and compounds with n = even exhibit systematically higher melting points compared to those with n = odd. The alternating melting points are reflected in, and explained by, the alternation in the crystal structures. The n = odd structures tend toward the beta-As sheet as n increases and can be considered as a variable series whereas for n = even, the beta-As sheet is invariably formed constituting a fixed series. Substitution of a methylene group by an isosteric S-atom may causes a change in the crystal structure. These observations are rationalized in terms of geometrical and chemical effects of the functional groups. This study shows that even for compounds with complex crystal structures the packing may be reasonably anticipated provided a sufficient number of examples are available.

  19. Self-assembly of a highly organized, hexameric supramolecular architecture: formation, structure and properties.

    Science.gov (United States)

    Schaeffer, Gaël; Fuhr, Olaf; Fenske, Dieter; Lehn, Jean-Marie

    2014-01-03

    Two derivatives, (3)L and (9)L, of a ditopic, multiply hydrogen-bonding molecule, known for more than a decade, have been found, in the solid state as well as in solvents of low polarity at room temperature, to exist not as monomers, but to undergo a remarkable self-assembly into a complex supramolecular species. The solid-state molecular structure of (3)L, determined by single-crystal X-ray crystallography, revealed that it forms a highly organized hexameric entity (3)L6 with a capsular shape, resulting from the interlocking of two sets of three monomolecular components, linked through hydrogen-bonding interactions. The complicated (1)H NMR spectra observed in o-dichlorobenzene (o-DCB) for (3)L and (9)L are consistent with the presence of a hexamer of D3 symmetry in both cases. DOSY measurements confirm the hexameric constitution in solution. In contrast, in a hydrogen-bond-disrupting solvent, such as DMSO, the (1)H NMR spectra are very simple and consistent with the presence of isolated monomers only. Extensive temperature-dependent (1)H NMR studies in o-DCB showed that the L6 species dissociated progressively into the monomeric unit on increasing th temperature, up to complete dissociation at about 90 °C. The coexistence of the hexamer and the monomer indicated that exchange was slow on the NMR timescale. Remarkably, no species other than hexamer and monomer were detected in the equilibrating mixtures. The relative amounts of each entity showed a reversible sigmoidal variation with temperature, indicating that the assembly proceeded with positive cooperativity. A full thermodynamic analysis has been applied to the data. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Printable optical sensors based on H-bonded supramolecular cholesteric liquid crystal networks.

    Science.gov (United States)

    Herzer, Nicole; Guneysu, Hilal; Davies, Dylan J D; Yildirim, Derya; Vaccaro, Antonio R; Broer, Dirk J; Bastiaansen, Cees W M; Schenning, Albertus P H J

    2012-05-09

    A printable H-bonded cholesteric liquid crystal (CLC) polymer film has been fabricated that, after conversion to a hygroscopic polymer salt film, responds to temperature and humidity by changing its reflection color. Fast-responding humidity sensors have been made in which the reflection color changes between green and yellow depending on the relative humidity. The change in reflection band is a result of a change in helix pitch in the film due to absorption and desorption of water, resulting in swelling/deswelling of the film material. When the polymer salt was saturated with water, a red-reflecting film was obtained that can potentially act as a time/temperature integrator. Finally, the films were printed on a foil, showing the potential application of supramolecular CLC materials as low-cost, printable, battery-free optical sensors.

  1. Synthesis, Structure and Properties of Melamine-Based pTHF-Urethane Supramolecular Compounds

    NARCIS (Netherlands)

    Öjelund, Karin; Loontjens, Ton; Steeman, Paul; Palmans, Anja; Maurer, Frans

    2003-01-01

    The properties of melamine based supramolecular compounds have been studied with rheological, thermal, mechanical, dielectric and scattering techniques and compared with similar covalently bonded materials. The complexes are based on a linear pTHF-diol (M¯n=1 000) connected via a diisocyanate with

  2. Magnetism: a supramolecular function

    International Nuclear Information System (INIS)

    Decurtins, S.; Pellaux, R.; Schmalle, H.W.

    1996-01-01

    The field of molecule-based magnetism has developed tremendously in the last few years. Two different extended molecular - hence supramolecular -systems are presented. The Prussian-blue analogues show some of the highest magnetic ordering temperature of any class of molecular magnets, T c = 315 K, whereas the class of transition-metal oxalate-bridged compounds exhibits a diversity of magnetic phenomena. Especially for the latter compounds, the elastic neutron scattering technique has successfully been proven to trace the magnetic structure of these supramolecular and chiral compounds. (author) 18 figs., 25 refs

  3. Magnetism: a supramolecular function

    Energy Technology Data Exchange (ETDEWEB)

    Decurtins, S.; Pellaux, R.; Schmalle, H.W. [Zurich Univ., Inst. fuer Anorganische Chemie, Zurich (Switzerland)

    1996-11-01

    The field of molecule-based magnetism has developed tremendously in the last few years. Two different extended molecular - hence supramolecular -systems are presented. The Prussian-blue analogues show some of the highest magnetic ordering temperature of any class of molecular magnets, T{sub c} = 315 K, whereas the class of transition-metal oxalate-bridged compounds exhibits a diversity of magnetic phenomena. Especially for the latter compounds, the elastic neutron scattering technique has successfully been proven to trace the magnetic structure of these supramolecular and chiral compounds. (author) 18 figs., 25 refs.

  4. Synthesis, structure and characterization of two copper(II) supramolecular coordination polymers based on a multifunctional ligand 2-amino-4-sulfobenzoic acid.

    Science.gov (United States)

    Wei, Yan; Zhang, Lei; Wang, Meng-Jie; Chen, Si-Chun; Wang, Zi-Hao; Zhang, Kou-Lin

    2015-07-01

    Copper(II) coordination polymers have attracted considerable interest due to their catalytic, adsorption, luminescence and magnetic properties. The reactions of copper(II) with 2-amino-4-sulfobenzoic acid (H(2)asba) in the presence/absence of the auxiliary chelating ligand 1,10-phenanthroline (phen) under ambient conditions yielded two supramolecular coordination polymers, namely (3-amino-4-carboxybenzene-1-sulfonato-κO(1))bis(1,10-phenanthroline-κ(2)N,N')copper(II) 3-amino-4-carboxybenzene-1-sulfonate monohydrate, [Cu(C7H6N2O5S)(C12H8N2)2](C7H6N2O5S)·H2O, (1), and catena-poly[[diaquacopper(II)]-μ-3-amino-4-carboxylatobenzene-1-sulfonato-κ(2)O(4):O(4')], [Cu(C7H6N2O5S)(H2O)2]n, (2). The products were characterized by FT-IR spectroscopy, thermogravimetric analysis (TGA), solid-state UV-Vis spectroscopy and single-crystal X-ray diffraction analysis, as well as by variable-temperature powder X-ray diffraction analysis (VT-PXRD). Intermolecular π-π stacking interactions in (1) link the mononuclear copper(II) cation units into a supramolecular polymeric chain, which is further extended into a supramolecular double chain through interchain hydrogen bonds. Supramolecular double chains are then extended into a two-dimensional supramolecular double layer through hydrogen bonds between the lattice Hasba(-) anions, H2O molecules and double chains. Left- and right-handed 21 helices formed by the Hasba(-) anions are arranged alternately within the two-dimensional supramolecular double layers. Complex (2) exhibits a polymeric chain which is further extended into a three-dimensional supramolecular network through interchain hydrogen bonds. Complex (1) shows a reversible dehydration-rehydration behaviour, while complex (2) shows an irreversible dehydration-rehydration behaviour.

  5. Supra-molecular structure and chemical reactivity of cellulose I studied using CP/MAS (sup)13 C-NMR

    CSIR Research Space (South Africa)

    Chunilall, Viren

    2013-08-01

    Full Text Available medium, provided the original work is properly cited. Supra-Molecular Structure and Chemical Reactivity of Cellulose I Studied Using CP/MAS 13C-NMR Viren Chunilall, Tamara Bush and Per Tomas Larsson Additional information is available at the end... can be used in the production of many different types and qualities of pulp samples for a broad range of applications. The sulphite process can be categorised according to the pH into four different types of pulping namely Acid bi-sulphite, Bi...

  6. Versatile supramolecular reactivity of zinc-tetra(4-pyridylporphyrin in crystalline solids: Polymeric grids with zinc dichloride and hydrogen-bonded networks with mellitic acid

    Directory of Open Access Journals (Sweden)

    Sophia Lipstman

    2009-12-01

    Full Text Available Crystal engineering studies confirm that the zinc-tetra(4-pyridylporphyrin building block reveals versatile supramolecular chemistry. In this work, it was found to be reactive in the assembly of both (a a 2D polymeric array by a unique combination of self-coordination and coordination through external zinc dichloride linkers and (b an extended heteromolecular hydrogen-bonded network with mellitic acid sustained by multiple connectivity between the component species.

  7. Patchworking Network Structures

    DEFF Research Database (Denmark)

    Norus, Jesper

    2004-01-01

    analyzes fourdifferent managerial strategies of how to create network structures to deal with theinterfaces between industry, university and public institutions. The research-orientedstrategy, the incubator strategy, the industrial-partnering strategy, and the policyorientedstrategy. The research......-oriented strategyfocuses on the problem of having products approved by the public authorities. The aimof the article is to demonstrate how SBFs over time develop network structures throughpatchwork-like activities, ongoing and overlapping activities, that serve as a blueprintfor the management...

  8. Unraveling the Solution-State Supramolecular Structures of Donor-Acceptor Polymers and their Influence on Solid-State Morphology and Charge-Transport Properties.

    Science.gov (United States)

    Zheng, Yu-Qing; Yao, Ze-Fan; Lei, Ting; Dou, Jin-Hu; Yang, Chi-Yuan; Zou, Lin; Meng, Xiangyi; Ma, Wei; Wang, Jie-Yu; Pei, Jian

    2017-11-01

    Polymer self-assembly in solution prior to film fabrication makes solution-state structures critical for their solid-state packing and optoelectronic properties. However, unraveling the solution-state supramolecular structures is challenging, not to mention establishing a clear relationship between the solution-state structure and the charge-transport properties in field-effect transistors. Here, for the first time, it is revealed that the thin-film morphology of a conjugated polymer inherits the features of its solution-state supramolecular structures. A "solution-state supramolecular structure control" strategy is proposed to increase the electron mobility of a benzodifurandione-based oligo(p-phenylene vinylene) (BDOPV)-based polymer. It is shown that the solution-state structures of the BDOPV-based conjugated polymer can be tuned such that it forms a 1D rod-like structure in good solvent and a 2D lamellar structure in poor solvent. By tuning the solution-state structure, films with high crystallinity and good interdomain connectivity are obtained. The electron mobility significantly increases from the original value of 1.8 to 3.2 cm 2 V -1 s -1 . This work demonstrates that "solution-state supramolecular structure" control is critical for understanding and optimization of the thin-film morphology and charge-transport properties of conjugated polymers. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Self-assembled materials and supramolecular chemistry within microfluidic environments: from common thermodynamic states to non-equilibrium structures.

    Science.gov (United States)

    Sevim, S; Sorrenti, A; Franco, C; Furukawa, S; Pané, S; deMello, A J; Puigmartí-Luis, J

    2018-05-01

    Self-assembly is a crucial component in the bottom-up fabrication of hierarchical supramolecular structures and advanced functional materials. Control has traditionally relied on the use of encoded building blocks bearing suitable moieties for recognition and interaction, with targeting of the thermodynamic equilibrium state. On the other hand, nature leverages the control of reaction-diffusion processes to create hierarchically organized materials with surprisingly complex biological functions. Indeed, under non-equilibrium conditions (kinetic control), the spatio-temporal command of chemical gradients and reactant mixing during self-assembly (the creation of non-uniform chemical environments for example) can strongly affect the outcome of the self-assembly process. This directly enables a precise control over material properties and functions. In this tutorial review, we show how the unique physical conditions offered by microfluidic technologies can be advantageously used to control the self-assembly of materials and of supramolecular aggregates in solution, making possible the isolation of intermediate states and unprecedented non-equilibrium structures, as well as the emergence of novel functions. Selected examples from the literature will be used to confirm that microfluidic devices are an invaluable toolbox technology for unveiling, understanding and steering self-assembly pathways to desired structures, properties and functions, as well as advanced processing tools for device fabrication and integration.

  10. Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

    Science.gov (United States)

    Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

    2018-05-01

    Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

  11. A rapid pathway toward a superb gene delivery system: programming structural and functional diversity into a supramolecular nanoparticle library.

    Science.gov (United States)

    Wang, Hao; Liu, Kan; Chen, Kuan-Ju; Lu, Yujie; Wang, Shutao; Lin, Wei-Yu; Guo, Feng; Kamei, Ken-ichiro; Chen, Yi-Chun; Ohashi, Minori; Wang, Mingwei; Garcia, Mitch André; Zhao, Xing-Zhong; Shen, Clifton K-F; Tseng, Hsian-Rong

    2010-10-26

    Nanoparticles are regarded as promising transfection reagents for effective and safe delivery of nucleic acids into a specific type of cells or tissues providing an alternative manipulation/therapy strategy to viral gene delivery. However, the current process of searching novel delivery materials is limited due to conventional low-throughput and time-consuming multistep synthetic approaches. Additionally, conventional approaches are frequently accompanied with unpredictability and continual optimization refinements, impeding flexible generation of material diversity creating a major obstacle to achieving high transfection performance. Here we have demonstrated a rapid developmental pathway toward highly efficient gene delivery systems by leveraging the powers of a supramolecular synthetic approach and a custom-designed digital microreactor. Using the digital microreactor, broad structural/functional diversity can be programmed into a library of DNA-encapsulated supramolecular nanoparticles (DNA⊂SNPs) by systematically altering the mixing ratios of molecular building blocks and a DNA plasmid. In vitro transfection studies with DNA⊂SNPs library identified the DNA⊂SNPs with the highest gene transfection efficiency, which can be attributed to cooperative effects of structures and surface chemistry of DNA⊂SNPs. We envision such a rapid developmental pathway can be adopted for generating nanoparticle-based vectors for delivery of a variety of loads.

  12. Evolving production network structures

    DEFF Research Database (Denmark)

    Grunow, Martin; Gunther, H.O.; Burdenik, H.

    2007-01-01

    When deciding about future production network configurations, the current structures have to be taken into account. Further, core issues such as the maturity of the products and the capacity requirements for test runs and ramp-ups must be incorporated. Our approach is based on optimization...... modelling and assigns products and capacity expansions to production sites under the above constraints. It also considers the production complexity at the individual sites and the flexibility of the network. Our implementation results for a large manufacturing network reveal substantial possible cost...

  13. DFT study and crystal structure analysis of a new nano-structure five coordinated Hg(II) complex involving C-H⋯O, N⋯O and π⋯π interactions in a supra-molecular structure.

    Science.gov (United States)

    Montazerozohori, M; Musavi, S A; Masoudiasl, A; Hojjati, A; Assoud, A

    2015-08-05

    In this research, template synthesis and crystal structure of a new HgLI₂ complex are presented (L=N(1)-(4-nitrobenzylidene)-N(2)-(2-((E)-(4-nitrobenzylidene)amino)ethyl)ethane-1,2-diamine). The mercury complex crystallizes in the triclinic system with space group of P1¯. The crystal structure of the complex shows a distorted trigonal bipyramidal geometry around the mercury(II) center; including two I and an N atoms of Schiff base ligand in equatorial plane and two iminic N atoms in axial positions. Two five membered mercury containing rings [Hg(-N-C-C-N-)] are found in the structure. Some C-H⋯O, N⋯O and π⋯π intermolecular interactions causes a supra-molecular network in the solid-state. In addition to crystal structure analysis, density functional theory (DFT) study at the B3LYP/LanL2DZ level of theory has been also performed on the structure. Thereafter some theoretical structural and spectral data were compared with experimental results. Furthermore, total energy levels of HOMO and LUMO orbitals, molecular electrostatic potential, Mullikan atomic charges, thermodynamic and polarizability properties of the complex were calculated. Finally the mercury complex was prepared in nano-structure size confirmed by SEM and XRD analyses. The particles size of the titled complex was evaluated under 40 nm based on Sherrer's formula. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Syntheses, Crystal Structures and Thermal Behaviors of Two Supramolecular Salamo-Type Cobalt(II and Zinc(II Complexes

    Directory of Open Access Journals (Sweden)

    Gang Li

    2017-07-01

    Full Text Available This paper reports the syntheses of two new complexes, [Co(L1(H2O2] (1 and [{Zn(L2(μ-OAcZn(n-PrOH}2] (2, from asymmetric halogen-substituted Salamo-type ligands H2L1 and H3L2, respectively. Investigation of the crystal structure of complex 1 reveals that the complex includes one Co(II ion, one (L12− unit and two coordinated water molecules. Complex 1 shows slightly distorted octahedral coordination geometry, forming an infinite 2D supramolecular structure by intermolecular hydrogen bond and π–π stacking interactions. Complex 2 contains four Zn(IIions, two completely deprotonated (L23− moieties, two coordinated μ-OAc− ions and n-propanol molecules. The Zn(II ions in complex 2 display slightly distorted trigonal bipyramidal or square pyramidal geometries.

  15. Application of atomic force microscopy to protein anatomy:. Imaging of supramolecular structures of self-assemblies formed from synthetic peptides

    Science.gov (United States)

    Shibata-Seki, T.; Masai, J.; Ogawa, Y.; Sato, K.; Yanagawa, H.

    This paper reports morphological studies of structures of self-assemblies from synthetic peptide fragments with the use of atomic force microscope (AFM) and transmission electron microscope (TEM). Two systems of synthetic peptides have been examined: one is peptides from barnase (a ribonuclease) and the other is those from tau protein (Alzheimer's disease-related protein). The AFM observation was carried out by using a commercially available AFM operated in the tapping mode in air. The general appearance in shape and size of the peptide assemblies in AFM images was essentially similar to that in TEM images, except that the AFM images provide us with fruitful three-dimensional information about the assemblies. For assemblies from barnase peptides, possible formation processes of the supramolecular structures from the corresponding peptide fragment have been proposed on the basis of the AFM images.

  16. One-pot synthesis of copper-doped graphitic carbon nitride nanosheet by heating Cu–melamine supramolecular network and its enhanced visible-light-driven photocatalysis

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Junkuo, E-mail: jkgao@zstu.edu.cn [The Key Laboratory of Advanced Textile Materials and Manufacturing Technology of Ministry of Education, National Engineering Lab for Textile Fiber Materials and Processing Technology (Zhejiang), College of Materials and Textiles, Zhejiang Sci-Tech University, Hangzhou 310018 (China); Wang, Jiangpeng [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Cyrus Tang Center for Sensor Materials and Applications, Zhejiang University, Hangzhou 310027 (China); Qian, Xuefeng; Dong, Yingying [The Key Laboratory of Advanced Textile Materials and Manufacturing Technology of Ministry of Education, National Engineering Lab for Textile Fiber Materials and Processing Technology (Zhejiang), College of Materials and Textiles, Zhejiang Sci-Tech University, Hangzhou 310018 (China); Xu, Hui; Song, Ruijing [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Cyrus Tang Center for Sensor Materials and Applications, Zhejiang University, Hangzhou 310027 (China); Yan, Chenfeng [The Key Laboratory of Advanced Textile Materials and Manufacturing Technology of Ministry of Education, National Engineering Lab for Textile Fiber Materials and Processing Technology (Zhejiang), College of Materials and Textiles, Zhejiang Sci-Tech University, Hangzhou 310018 (China); Zhu, Hangcheng [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Cyrus Tang Center for Sensor Materials and Applications, Zhejiang University, Hangzhou 310027 (China); Zhong, Qiwei [The Key Laboratory of Advanced Textile Materials and Manufacturing Technology of Ministry of Education, National Engineering Lab for Textile Fiber Materials and Processing Technology (Zhejiang), College of Materials and Textiles, Zhejiang Sci-Tech University, Hangzhou 310018 (China); and others

    2015-08-15

    Here we report a novel synthetic pathway for preparation of Cu-doped g-C{sub 3}N{sub 4} (Cu-g-C{sub 3}N{sub 4}) with nanosheet morphology by using a two dimensional Cu–melamine supramolecular network as both sacrificial template and precursor. The specific surface area of Cu-g-C{sub 3}N{sub 4} is 40.86 m{sup 2} g{sup −1}, which is more than 7 times larger than that of pure g-C{sub 3}N{sub 4}. Cu-g-C{sub 3}N{sub 4} showed strong optical absorption in the visible-light region and expanded the absorption to the near-infrared region. The uniform nanosheet morphology, higher surface area and strong visible-light absorption have enabled Cu-g-C{sub 3}N{sub 4} exhibiting enhanced visible light photocatalytic activity for the photo-degradation of methylene blue (MB). The results indicate that metal–melamine supramolecular network can be promising precursors for the one step preparation of efficient metal-doped g-C{sub 3}N{sub 4} photocatalysts. - Graphical abstract: Cu-doped g-C{sub 3}N{sub 4} (Cu-g-C{sub 3}N{sub 4}) with nanosheet morphology was fabricated via a simple one step preparation by using a two dimensional Cu–melamine supra-molecular network as both sacrificial template and precursor. - Highlights: • Cu-doped g-C{sub 3}N{sub 4} (Cu-g-C{sub 3}N{sub 4}) with nanosheet morphology was prepared. • Cu-g-C{sub 3}N{sub 4} showed strong optical absorption in the visible-light region. • Cu-g-C{sub 3}N{sub 4} exhibits enhanced visible light photocatalytic activity.

  17. Structured Pyramidal Neural Networks.

    Science.gov (United States)

    Soares, Alessandra M; Fernandes, Bruno J T; Bastos-Filho, Carmelo J A

    2017-02-09

    The Pyramidal Neural Networks (PNN) are an example of a successful recently proposed model inspired by the human visual system and deep learning theory. PNNs are applied to computer vision and based on the concept of receptive fields. This paper proposes a variation of PNN, named here as Structured Pyramidal Neural Network (SPNN). SPNN has self-adaptive variable receptive fields, while the original PNNs rely on the same size for the fields of all neurons, which limits the model since it is not possible to put more computing resources in a particular region of the image. Another limitation of the original approach is the need to define values for a reasonable number of parameters, which can turn difficult the application of PNNs in contexts in which the user does not have experience. On the other hand, SPNN has a fewer number of parameters. Its structure is determined using a novel method with Delaunay Triangulation and k-means clustering. SPNN achieved better results than PNNs and similar performance when compared to Convolutional Neural Network (CNN) and Support Vector Machine (SVM), but using lower memory capacity and processing time.

  18. A chiral pinwheel supramolecular network driven by the assembly of PTCDI and melamine

    NARCIS (Netherlands)

    Silly, Fabien; Shaw, Adam Q.; Castell, Martin R.; Briggs, G. A. D.

    2008-01-01

    The mixing of perylene-3,4,9,10-tetracarboxylic diimide ( PTCDI) and 1,3,5-triazine-2,4,6-triamine ( melamine) at room temperature in a ratio of 3 : 4 on Au( 111) leads to the formation of a new chiral " pinwheel'' structure.

  19. Two 8-Hydroxyquinolinate Based Supramolecular Coordination Compounds: Synthesis, Structures and Spectral Properties

    Directory of Open Access Journals (Sweden)

    Chengfeng Zhu

    2017-03-01

    Full Text Available Two new Cr(III complexes based on 2-substituted 8-hydroxyquinoline ligands, namely [Cr(L13] (1, (HL1=(E-2-[2-(4-nitro-phenyl-vinyl]-8-hydroxy-quinoline and [Cr(L23] (2, (HL2=(E-2-[2-(4-chloro-phenylvinyl]-8-hydroxy-quinoline, were prepared by a facile hydrothermal method and characterized thoroughly by single crystal X-ray diffraction, powder X-ray diffraction, FTIR, TGA, ESI-MS, UV-Visible absorption spectra and fluorescence emission spectra. Single crystal X-ray diffraction analyses showed that the two compounds featured 3D supramolecular architectures constructed from noncovalent interactions, such as π···π stacking, C-H···π, C-H···O, C-Cl···π, C-H···Cl interactions. The thermogravimetric analysis and ESI-MS study of compounds 1 and 2 suggested that the Cr(III complexes possessed good stability both in solid and solution. In addition, the ultraviolet and fluorescence response of the HL1 and HL2 shown marked changes upon their complexation with Cr(III ion, which indicated that the two 8-hydroxyquinolinate based ligand are promising heavy metal chelating agent for Cr3+.

  20. Hirshfeld surface analyses and crystal structures of supramolecular self-assembly thiourea derivatives directed by non-covalent interactions

    Science.gov (United States)

    Gumus, Ilkay; Solmaz, Ummuhan; Binzet, Gun; Keskin, Ebru; Arslan, Birdal; Arslan, Hakan

    2018-04-01

    The novel N-(bis(3,5-dimethoxybenzyl)carbamothioyl)-4-R-benzamide (R: H, Cl, CH3 and OCH3) compounds have been synthesized and characterized by FT-IR, 1H NMR and 13C NMR spectroscopy. Their crystal structures were also determined by single-crystal X-ray diffraction studies. Hirshfeld surfaces analysis and their associated two dimensional fingerprint plots of compounds were used as theoretical approach to assess driving force for crystal structure formation via the intermolecular interactions in the crystal lattices of synthesized compounds. The study of X-ray single crystal diffraction and Hirshfeld surfaces analysis of the prepared compounds shows that hydrogen bonding and other weaker interactions such as Nsbnd H⋯S, weak Csbnd H⋯S, Csbnd H⋯O, Csbnd H⋯N and Csbnd H···π intermolecular interactions and π-π stacking, among molecules of synthesized compounds participate in a cooperative way to stabilize the supramolecular structures.

  1. Supramolecular chemistry and crystal engineering

    Indian Academy of Sciences (India)

    recognition and binding, ice structures, and supramolecular chemistry. The traditional view is .... pair-wise leads to synthon control and crystal design in multifunctional molecules. ..... Crystal structure of Na(sac)•1.875H2O (Na pink, O red, N blue, S yellow, C gray, H cream). The regular region on the left side has 10 sac. −.

  2. Selective adsorption of a supramolecular structure on flat and stepped gold surfaces

    Science.gov (United States)

    Peköz, Rengin; Donadio, Davide

    2018-04-01

    Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce complex adsorbate structures. The adsorption of 2,6-dibromoanthraquinone (2,6-DBAQ) on flat and stepped gold surfaces is studied by means of van der Waals corrected density functional theory. Equilibrium geometries and corresponding adsorption energies are systematically investigated for various different adsorption configurations. It is shown that bridge sites and step edges are the preferred adsorption sites for single molecules on flat and stepped surfaces, respectively. The role of van der Waals interactions, halogen bonds and hydrogen bonds are explored for a monolayer coverage of 2,6-DBAQ molecules, revealing that molecular flexibility and intermolecular interactions stabilize two-dimensional networks on both flat and stepped surfaces. Our results provide a rationale for experimental observation of molecular carpeting on high-index vicinal surfaces of transition metals.

  3. Synergy in supramolecular chemistry

    CERN Document Server

    Nabeshima, Tatsuya

    2014-01-01

    Synergy and Cooperativity in Multi-metal Supramolecular Systems, T. NabeshimaHierarchically Assembled Titanium Helicates, Markus AlbrechtSupramolecular Hosts and Catalysts Formed by Self-assembly of Multinuclear Zinc Complexes in Aqueous Solution, Shin AokiSupramolecular Assemblies Based on Interionic Interactions, H. MaedaSupramolecular Synergy in the Formation and Function of Guanosine Quadruplexes, Jeffery T. DavisOn-Surface Chirality in Porous Self-Assembled Monolayers at Liquid-Solid Interface, Kazukuni Tahar

  4. Solvent induced supramolecular anisotropy in molecular gels

    Energy Technology Data Exchange (ETDEWEB)

    Rogers, Michael A., E-mail: mroger09@uoguelph.ca [Department of Food Science, University of Guelph, Guelph, Ontario, N3C3X9 (Canada); Corradini, Maria G. [Department of Food Science, University of Massachusetts Amherst, Amherst, MA, 01003 (United States); Emge, Thomas [Department of Chemistry and Biochemistry, Rutgers University, New Brunswick, NJ, 08901 (United States)

    2017-06-15

    Herein is the first report of solvent induced anisotropy in 12-hydroxystearic acid self-assembled fibrillar networks. Increasing the chain length of polar solvent, such as nitriles and ketones, tailored the anisotropy of the fibrillar aggregates. 12HSA molecular gels, comprised of alkanes, exhibited an isotropic fibrillar network irrespective of the alkane chain length. In polar solvents, anisotropy, observed using 2D powder x-ray diffraction profiles, is correlated to a fibrillar supramolecular morphologies in long chain nitriles and ketones while sphereulitic crystals are correlated to x-ray diffraction patterns with an isotropic scatter intensity in short chain ketones and nitriles. These changes directly modify the final physical properties of the gels. - Highlights: • 12-HSA self-assembles into crystalline supramolecular morphologies depending on the solvent. • Alkanes, short chain nitriles and ketones led to 12-HSA displaying supramolecular isotropy. • In long chain nitriles and ketones, 12-HSA displays supramolecular anisotropy.

  5. Solvent induced supramolecular anisotropy in molecular gels

    International Nuclear Information System (INIS)

    Rogers, Michael A.; Corradini, Maria G.; Emge, Thomas

    2017-01-01

    Herein is the first report of solvent induced anisotropy in 12-hydroxystearic acid self-assembled fibrillar networks. Increasing the chain length of polar solvent, such as nitriles and ketones, tailored the anisotropy of the fibrillar aggregates. 12HSA molecular gels, comprised of alkanes, exhibited an isotropic fibrillar network irrespective of the alkane chain length. In polar solvents, anisotropy, observed using 2D powder x-ray diffraction profiles, is correlated to a fibrillar supramolecular morphologies in long chain nitriles and ketones while sphereulitic crystals are correlated to x-ray diffraction patterns with an isotropic scatter intensity in short chain ketones and nitriles. These changes directly modify the final physical properties of the gels. - Highlights: • 12-HSA self-assembles into crystalline supramolecular morphologies depending on the solvent. • Alkanes, short chain nitriles and ketones led to 12-HSA displaying supramolecular isotropy. • In long chain nitriles and ketones, 12-HSA displays supramolecular anisotropy.

  6. Supramolecular structure of a perylene derivative in thin films made by vacuum thermal evaporation; Estrutura supramolecular de um derivado de perileno em filmes finos fabricados por evaporacao termica a vacuo

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, Jose Diego

    2015-07-01

    The supramolecular arrangement of organic thin films is a factor that influences both optical and electrical properties of these films and, consequently, the technological applications involving organic electronics. In this dissertation, thin films of a perylene derivative (bis butylimido perylene, acronym BuPTCD) were produced by physical vapor deposition (PVD) using vacuum thermal evaporation. The aim of this work was to investigate the supramolecular arrangement of BuPTCD films, which implies to control the thickness at nanometer scale and to determine the molecular organization, the morphology (at nano and micrometer scales) and the crystallinity, besides the stability of this arrangement as a function of the temperature. Optical properties (such as absorption and emission) and electrical properties (such as conductivity and photoconductivity) were also determined. The UV-Vis absorption spectra revealed a controlled growth (uniform) of the BuPTCD films. Atomic force and optical microscopy images showed a homogeneous surface of the film at nano and micrometer scales, respectively. The X-ray diffraction showed that the BuPTCD powder and PVD film have different crystalline structures, with the BuPTCD molecules head-on oriented in the PVD films, supported on the substrate surface by the side group (FTIR). This structure favors the light emission (photoluminescence) by the formation of excimers. The thermal treatment (200°C for 10 min) does not affect the molecular organization of the PVD films, showing a thermal stability of the BuPTCD supramolecular arrangement under these circumstances. The electrical measurements (DC) showed a linear increase of the current as a function of the tension, which is characteristic of ohmic behavior. Also, the films exhibited an increase of current by 2 orders of magnitude when exposed to light (photoconductive properties). Finally, BuPTCD films were exposed to vapor of trifluoroacetic acid (TFA) to verify the sensitivity of the Bu

  7. 3D Printing of Biocompatible Supramolecular Polymers and their Composites.

    Science.gov (United States)

    Hart, Lewis R; Li, Siwei; Sturgess, Craig; Wildman, Ricky; Jones, Julian R; Hayes, Wayne

    2016-02-10

    A series of polymers capable of self-assembling into infinite networks via supramolecular interactions have been designed, synthesized, and characterized for use in 3D printing applications. The biocompatible polymers and their composites with silica nanoparticles were successfully utilized to deposit both simple cubic structures, as well as a more complex twisted pyramidal feature. The polymers were found to be not toxic to a chondrogenic cell line, according to ISO 10993-5 and 10993-12 standard tests and the cells attached to the supramolecular polymers as demonstrated by confocal microscopy. Silica nanoparticles were then dispersed within the polymer matrix, yielding a composite material which was optimized for inkjet printing. The hybrid material showed promise in preliminary tests to facilitate the 3D deposition of a more complex structure.

  8. A triaxial supramolecular weave

    Science.gov (United States)

    Lewandowska, Urszula; Zajaczkowski, Wojciech; Corra, Stefano; Tanabe, Junki; Borrmann, Ruediger; Benetti, Edmondo M.; Stappert, Sebastian; Watanabe, Kohei; Ochs, Nellie A. K.; Schaeublin, Robin; Li, Chen; Yashima, Eiji; Pisula, Wojciech; Müllen, Klaus; Wennemers, Helma

    2017-11-01

    Despite recent advances in the synthesis of increasingly complex topologies at the molecular level, nano- and microscopic weaves have remained difficult to achieve. Only a few diaxial molecular weaves exist—these were achieved by templation with metals. Here, we present an extended triaxial supramolecular weave that consists of self-assembled organic threads. Each thread is formed by the self-assembly of a building block comprising a rigid oligoproline segment with two perylene-monoimide chromophores spaced at 18 Å. Upon π stacking of the chromophores, threads form that feature alternating up- and down-facing voids at regular distances. These voids accommodate incoming building blocks and establish crossing points through CH-π interactions on further assembly of the threads into a triaxial woven superstructure. The resulting micrometre-scale supramolecular weave proved to be more robust than non-woven self-assemblies of the same building block. The uniform hexagonal pores of the interwoven network were able to host iridium nanoparticles, which may be of interest for practical applications.

  9. Triangles and tetrahedra: metal directed self-assembly of metallo-supramolecular structures incorporating bis-beta-diketonato ligands.

    Science.gov (United States)

    Clegg, Jack K; Lindoy, Leonard F; Moubaraki, Boujema; Murray, Keith S; McMurtrie, John C

    2004-08-21

    The interaction of six aryl-linked bis-beta-diketones, including a new naphthylene linked species, with copper(II), iron(III) and, in one instance gallium(III), has been investigated with the aim of obtaining metallo-supramolecular assemblies exhibiting different geometries. New examples of two assembly types incorporating the above bis-beta-diketones (L) were generated. The first type is represented by a range of molecular triangles of formula [Cu(3)(L-H(2))(3)](solvent)(n) while the second is given by a corresponding selection of less-common neutral molecular tetrahedra of formula [Fe(4)(L-H(2))(6)](solvent)(n) as well as [Ga(4)(L-H(2))(6)].8.5THF.0.5H(2)O; an example of each type has been characterised by X-ray crystallography. A magnetochemical investigation of [Fe(4)(-H(2))(6)].6THF is reported. The susceptibility is Curie like and consistent with very weak coupling occurring between the iron(III) d(5)(high spin) centres. The X-ray structures of two trinuclear copper(II) as well as a tetranuclear iron(III) and a tetranuclear gallium(III) assembly confirm their discrete triangular and tetrahedral geometries, respectively. The structure of the gallium(III) species is closely related to that of the corresponding iron(III) species. The tetrahedral structures provide rare examples of such assemblies encapsulating guest solvent molecules--in each case tetrahydrofuran is incorporated in the central cavity.

  10. Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure.

    Science.gov (United States)

    Arletti, Rossella; Fois, Ettore; Gigli, Lara; Vezzalini, Giovanna; Quartieri, Simona; Tabacchi, Gloria

    2017-02-13

    Turning disorder into organization is a key issue in science. By making use of X-ray powder diffraction and modeling studies, we show herein that high pressures in combination with the shape and space constraints of the hydrophobic all-silica zeolite ferrierite separate an ethanol-water liquid mixture into ethanol dimer wires and water tetramer squares. The confined supramolecular blocks alternate in a binary two-dimensional (2D) architecture that remains stable upon complete pressure release. These results support the combined use of high pressures and porous networks as a viable strategy for driving the organization of molecules or nano-objects towards complex, pre-defined patterns relevant for the realization of novel functional nanocomposites. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Novel metal-organic and supramolecular 3D frameworks constructed from flexible biphenyl-2,5,3‧-tricarboxylate blocks: Synthesis, structural features and properties

    Science.gov (United States)

    You, Ao; Li, Yu; Zhang, Ze-Min; Zou, Xun-Zhong; Gu, Jin-Zhong; Kirillov, Alexander M.; Chen, Jin-Wei; Chen, Yun-Bo

    2017-10-01

    Biphenyl-2,5,3‧-tricarboxylic acid (H3L) was selected as an unexplored tricarboxylate building block and applied for the hydrothermal synthesis of three novel coordination compounds, namely a 0D tetramer [Co4(HL)2(μ3-HL)2(phen)6(H2O)2]·3H2O (1) and two 3D metal-organic frameworks (MOFs) [Cd3(μ5-L)(μ6-L)(py)(μ-H2O)2(H2O)]n·H2O (2) and [Zn3(μ4-L)2(2,2‧-bpy)(μ-4,4‧-bpy)]n·2H2O (3). These products were easily generated in aqueous medium from the corresponding metal(II) chlorides, H3L, and various N-donor ancillary ligands, selected from 1,10-phenanthroline (phen), pyridine (py), 2,2‧-bipyridine (2,2‧-bpy), and 4,4‧-bipyridine (4,4‧-bpy). Compounds 1-3 were isolated as stable crystalline solids and were fully characterized by IR and UV-vis spectroscopy, elemental, thermogravimetric (TGA), powder (PXRD) and single-crystal X-ray diffraction analyses. Compound 1 possesses a discrete tetracobalt(II) structure, which is extended into a 3D H-bonded network with the pcu topology. In contrast, MOF 2 discloses a very complex trinodal 4,5,12-connected net with an undocumented topology, while MOF 3 features the nce/I topological framework. The magnetic (for 1) and luminescence (for 2 and 3) properties were also studied and discussed. The present study thus widens a still very limited family of metal-organic and supramolecular frameworks driven by flexible biphenyl-2,5,3‧-tricarboxylate building blocks.

  12. Detecting Hierarchical Structure in Networks

    DEFF Research Database (Denmark)

    Herlau, Tue; Mørup, Morten; Schmidt, Mikkel Nørgaard

    2012-01-01

    . On synthetic and real data we demonstrate that our model can detect hierarchical structure leading to better link-prediction than competing models. Our model can be used to detect if a network exhibits hierarchical structure, thereby leading to a better comprehension and statistical account the network....

  13. On some problems of inorganic supramolecular chemistry.

    Science.gov (United States)

    Pervov, Vladislav S; Zotova, Anna E

    2013-12-02

    In this study, some features that distinguish inorganic supramolecular host-guest objects from traditional architectures are considered. Crystalline inorganic supramolecular structures are the basis for the development of new functional materials. Here, the possible changes in the mechanism of crystalline inorganic supramolecular structure self-organization at high interaction potentials are discussed. The cases of changes in the host structures and corresponding changes in the charge states under guest intercalation, as well as their impact on phase stability and stoichiometry are considered. It was demonstrated that the deviation from the geometrical and topological complementarity conditions may be due to the additional energy gain from forming inorganic supramolecular structures. It has been assumed that molecular recognition principles can be employed for the development of physicochemical analysis and interpretation of metastable states in inorganic crystalline alloys. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Metagovernance, network structure, and legitimacy

    DEFF Research Database (Denmark)

    Daugbjerg, Carsten; Fawcett, Paul

    2017-01-01

    This article develops a heuristic for comparative governance analysis. The heuristic depicts four network types by combining network structure with the state’s capacity to metagovern. It suggests that each network type produces a particular combination of input and output legitimacy. We illustrate...... the heuristic and its utility using a comparative study of agri-food networks (organic farming and land use) in four countries, which each exhibit different combinations of input and output legitimacy respectively. The article concludes by using a fifth case study to illustrate what a network type that produces...... high levels of input and output legitimacy might look like....

  15. Supramolecular Structure and Functional Analysis of the Type III Secretion System in Pseudomonas fluorescens 2P24.

    Science.gov (United States)

    Liu, Ping; Zhang, Wei; Zhang, Li-Qun; Liu, Xingzhong; Wei, Hai-Lei

    2015-01-01

    The type III secretion system (T3SS) of plant and animal bacterial pathogens directs the secretion and injection of proteins into host cells. Some homologous genes of T3SS were found also in non-pathogenic bacteria, but the organization of its machinery and basic function are still unknown. In this study, we identified a T3SS gene cluster from the plant growth-promoting Pseudomonas fluorescens 2P24 and isolated the corresponding T3SS apparatus. The T3SS gene cluster of strain 2P24 is similar organizationally to that of pathogenic P. syringae, except that it lacks the regulator hrpR and the hrpK1 and hrpH genes, which are involved in translocation of proteins. Electron microscopy revealed that the T3SS supramolecular structure of strain 2P24 was comprised of two distinctive substructures: a long extracellular, filamentous pilus, and a membrane-embedded base. We show that strain 2P24 deploys a harpin homolog protein, RspZ1, to elicit a hypersensitive response when infiltrated into Nicotiana tabacum cv. xanthi leaves with protein that is partially purified, and by complementing the hrpZ1 mutation of pHIR11. The T3SS of strain 2P24 retained ability to secrete effectors, whereas its effector translocation activity appeared to be excessively lost. Mutation of the rscC gene from 2P24 T3SS abolished the secretion of effectors, but the general biocontrol properties were unaffected. Remarkably, strain 2P24 induced functional MAMP-triggered immunity that included a burst of reactive oxygen species, strong suppression of challenge cell death, and disease expansion, while it was not associated with the secretion functional T3SS.

  16. Supramolecular structure and functional analysis of the type III secretion system in Pseudomonas fluorescens 2P24

    Directory of Open Access Journals (Sweden)

    Ping eLiu

    2016-01-01

    Full Text Available The type III secretion system (T3SS of plant and animal bacterial pathogens directs the secretion and injection of proteins into host cells. Some homologous genes of T3SS were found also in nonpathogenic bacteria, but the organization of its machinery and basic function are still unknown. In this study, we identified a T3SS gene cluster from the plant growth-promoting Pseudomonas fluorescens 2P24 and isolated the corresponding T3SS apparatus. The T3SS gene cluster of strain 2P24 is similar organizationally to that of pathogenic P. syringae, except that it lacks the regulator hrpR and the hrpK1 and hrpH genes, which are involved in translocation of proteins. Electron microscopy revealed that the T3SS supramolecular structure of strain 2P24 was comprised of two distinctive substructures: a long extracellular, filamentous pilus and a membrane-embedded base. We show that strain 2P24 deploys a harpin homologue protein, RspZ1, to elicit a hypersensitive response when infiltrated into Nicotiana tabacum cv. xanthi leaves with protein that is partially purified, and by complementing the hrpZ1 mutation of pHIR11. The T3SS of strain 2P24 retained ability to secrete effectors, whereas its effector translocation activity appeared to be excessively lost. Mutation of the rscC gene from 2P24 T3SS abolished the secretion of effectors, but the general biocontrol properties were unaffected. Remarkably, strain 2P24 induced functional MAMP-triggered immunity that included a burst of reactive oxygen species, strong suppression of challenge cell death, and disease expansion, while it was not associated with the secretion functional T3SS.

  17. Supramolecular Assembly of Water-Soluble Poly(ferrocenylsilanes): Multilayer Structures on Flat Interfaces and Permeability of Microcapsules

    NARCIS (Netherlands)

    Ma, Y.; Dong, Wen-Fei; Kooij, Ernst S.; Hempenius, Mark A.; Mohwald, Helmuth; Vancso, Gyula J.

    2007-01-01

    We report on the layer-by-layer (LBL) supramolecular assembly of redox responsive, organometallic polyion films on planar and curved (spherical) substrates. Organometallic poly(ferrocenylsilane) (PFS) polyanions and polycations were first used to assemble multilayers on planar quartz, silicon and

  18. Controllability of structural brain networks

    Science.gov (United States)

    Gu, Shi; Pasqualetti, Fabio; Cieslak, Matthew; Telesford, Qawi K.; Yu, Alfred B.; Kahn, Ari E.; Medaglia, John D.; Vettel, Jean M.; Miller, Michael B.; Grafton, Scott T.; Bassett, Danielle S.

    2015-10-01

    Cognitive function is driven by dynamic interactions between large-scale neural circuits or networks, enabling behaviour. However, fundamental principles constraining these dynamic network processes have remained elusive. Here we use tools from control and network theories to offer a mechanistic explanation for how the brain moves between cognitive states drawn from the network organization of white matter microstructure. Our results suggest that densely connected areas, particularly in the default mode system, facilitate the movement of the brain to many easily reachable states. Weakly connected areas, particularly in cognitive control systems, facilitate the movement of the brain to difficult-to-reach states. Areas located on the boundary between network communities, particularly in attentional control systems, facilitate the integration or segregation of diverse cognitive systems. Our results suggest that structural network differences between cognitive circuits dictate their distinct roles in controlling trajectories of brain network function.

  19. Collective network for computer structures

    Science.gov (United States)

    Blumrich, Matthias A [Ridgefield, CT; Coteus, Paul W [Yorktown Heights, NY; Chen, Dong [Croton On Hudson, NY; Gara, Alan [Mount Kisco, NY; Giampapa, Mark E [Irvington, NY; Heidelberger, Philip [Cortlandt Manor, NY; Hoenicke, Dirk [Ossining, NY; Takken, Todd E [Brewster, NY; Steinmacher-Burow, Burkhard D [Wernau, DE; Vranas, Pavlos M [Bedford Hills, NY

    2011-08-16

    A system and method for enabling high-speed, low-latency global collective communications among interconnected processing nodes. The global collective network optimally enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices ate included that interconnect the nodes of the network via links to facilitate performance of low-latency global processing operations at nodes of the virtual network and class structures. The global collective network may be configured to provide global barrier and interrupt functionality in asynchronous or synchronized manner. When implemented in a massively-parallel supercomputing structure, the global collective network is physically and logically partitionable according to needs of a processing algorithm.

  20. Frog oocytes to unveil the structure and supramolecular organization of human transport proteins.

    Directory of Open Access Journals (Sweden)

    Marc J Bergeron

    Full Text Available Structural analyses of heterologously expressed mammalian membrane proteins remain a great challenge given that microgram to milligram amounts of correctly folded and highly purified proteins are required. Here, we present a novel method for the expression and affinity purification of recombinant mammalian and in particular human transport proteins in Xenopus laevis frog oocytes. The method was validated for four human and one murine transporter. Negative stain transmission electron microscopy (TEM and single particle analysis (SPA of two of these transporters, i.e., the potassium-chloride cotransporter 4 (KCC4 and the aquaporin-1 (AQP1 water channel, revealed the expected quaternary structures within homogeneous preparations, and thus correct protein folding and assembly. This is the first time a cation-chloride cotransporter (SLC12 family member is isolated, and its shape, dimensions, low-resolution structure and oligomeric state determined by TEM, i.e., by a direct method. Finally, we were able to grow 2D crystals of human AQP1. The ability of AQP1 to crystallize was a strong indicator for the structural integrity of the purified recombinant protein. This approach will open the way for the structure determination of many human membrane transporters taking full advantage of the Xenopus laevis oocyte expression system that generally yields robust functional expression.

  1. Molecular and supra-molecular structure of waxy starches developed from cassava (Manihot esculenta Crantz).

    Science.gov (United States)

    Rolland-Sabaté, Agnès; Sanchez, Teresa; Buléon, Alain; Colonna, Paul; Ceballos, Hernan; Zhao, Shan-Shan; Zhang, Peng; Dufour, Dominique

    2013-02-15

    The aim of this work was to characterize the amylopectin of low amylose content cassava starches obtained from transgenesis comparatively with a natural waxy cassava starch (WXN) discovered recently in CIAT (International Center for Tropical Agriculture). Macromolecular features, starch granule morphology, crystallinity and thermal properties of these starches were determined. M¯(w) of amylopectin from the transgenic varieties are lower than WXN. Branched and debranched chain distributions analyses revealed slight differences in the branching degree and structure of these amylopectins, principally on DP 6-9 and DP>37. For the first time, a deep structural characterization of a series of transgenic lines of waxy cassava was carried out and the link between structural features and the mutated gene expression approached. The transgenesis allows to silenced partially or totally the GBSSI, without changing deeply the starch granule ultrastructure and allows to produce clones with similar amylopectin as parental cassava clone. Copyright © 2012 Elsevier Ltd. All rights reserved.

  2. Supramolecular structure formation of Langmuir-Blodgett films of comblike precursor and polyimide

    Energy Technology Data Exchange (ETDEWEB)

    Goloudina, S. I., E-mail: goloudina@mail.ru; Luchinin, V. V. [St. Petersburg Electrotechnical University (Russian Federation); Rozanov, V. V. [Russian Academy of Sciences, Institute for Analytical Instrumentation (Russian Federation); Pasyuta, V. M. [St. Petersburg Electrotechnical University (Russian Federation); Gofman, I. V.; Sklizkova, V. P.; Kudryavtsev, V. V. [Russian Academy of Sciences, Institute of Macromolecular Compounds (Russian Federation)

    2013-03-15

    The surface structure of Langmuir-Blodgett films of a comblike polyimide precursor-a rigid-chain polyamic acid alkylamine salt bearing multichains of tertiary amine-and films of the corresponding polyimide were studied by atomic force microscopy (AFM). An analysis of the images of the surface of three-layer films revealed a domain structure. It was found that the Langmuir-Blodgett film formation of the precursor occurs as a result of the layer-by-layer deposition of two-dimensional domains (composed of polyamic acid salt molecules on the water surface) onto a substrate. The formation of domains in a monolayer is associated with the chemical structure of the precursor, to be more precise, with the rigidity of the main chain and the presence of closely spaced aliphatic side chains in the polymer chain, whose total cross-section area is close to the surface area of the projection onto the plane of the repeating unit of the main chain. Polyimide films inherit the domain structure of the precursor films; the inhomogeneity of the film thickness substantially decreases, whereas the domain size and character of their distribution in the film remain unchanged.

  3. From random coil polymers to helical structures induced by carbon nanotubes and supramolecular interactions.

    Science.gov (United States)

    Huang, Kai-Wei; Wu, Yu-Rong; Jeong, Kwang-Un; Kuo, Shiao-Wei

    2013-10-01

    A simple method is reported for the preparation of double-helical structures through a series of achiral random and block copolymers poly(styrene-co-4-vinylbenzyl triazolylmethyl methylthymine) (PS-co-PVBT) with various T units on the side chains through click reactions of poly(styrene-co-4-vinylbenzyl azide) (PS-co-PVBN(3)) with propargyl thymine (PT) and also the synthesis of the A-appended pyrene derivative (A-Py) through click chemistry. This double-helical structure is observed from achiral random-coil polystyrene (PS) main chains, stabilized through the combination of multiple A-T hydrogen bonds, and π-π stacking between pyrene units and single-walled carbon nanotubes (SWCNTs). © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. A supramolecular proposal of lignin structure and its relation with the wood properties.

    Science.gov (United States)

    Abreu, Heber S; Latorraca, João V F; Pereira, Regina P W; Monteiro, Maria Beatriz O; Abreu, Fábio A; Amparado, Kelysson F

    2009-03-01

    In spite of the great importance of cellulose the lignin is considered the second most abundant substance of the wood. However, little attention has been given it, mainly to wood properties. The lignin as well as other structural compounds (cellulose and hemicelluloses), has obviously an important role on the wood properties, probably due its composition and existent bonds. In general lignins have beta-O-4 (Alkyl Aril Ether) as majoritary bond. This bond in a continued structure form big molecules with spiral conformation as virtual model. Based on this idea, lignins that have high/low beta-O-4 content may have differentiated spiraled structures,suggesting different behaviors on the wood properties,which shows that the lignins (Guaicyl:Syringyl (GS)) of angiosperms, for example, which have higher beta-O-4 content would present higher spiral conformation than gymnosperms lignins(HG). On the other hand HG lignins have chance of being more anchored on the matrix compound than GS lignins. In this context, the beta-O-4 bonds of lignins possibly affect the wood properties, therefore, it is considered relevant for wood technology science discussion.

  5. Inferring network structure from cascades

    Science.gov (United States)

    Ghonge, Sushrut; Vural, Dervis Can

    2017-07-01

    Many physical, biological, and social phenomena can be described by cascades taking place on a network. Often, the activity can be empirically observed, but not the underlying network of interactions. In this paper we offer three topological methods to infer the structure of any directed network given a set of cascade arrival times. Our formulas hold for a very general class of models where the activation probability of a node is a generic function of its degree and the number of its active neighbors. We report high success rates for synthetic and real networks, for several different cascade models.

  6. Effect of high hydrostatic pressure on the supramolecular structure of corn starch with different amylose contents.

    Science.gov (United States)

    Yang, Zhi; Swedlund, Peter; Hemar, Yacine; Mo, Guang; Wei, Yanru; Li, Zhihong; Wu, Zhonghua

    2016-04-01

    Corn starches with amylose contents ranging from 0 to 80% were suspended in 60 wt% water or ethanol and subjected to high hydrostatic pressure (HHP) up to 600 MPa. The impact of HHP treatment on the granule morphology, lamellae structures, and crystalline characteristics were examined with a combination of SAXS, WAXS and optical microscopy. All starch dispersed in water showed a decrease in area of the lamellar peak in the SAXS data at q∼0.6 nm(-1). The lamellae thickness (d) increased for pressurized waxy, normal, and Gelose80 corn starches, suggesting water is forced into starch lamellae during HHP. However, for Gelose50 corn starch, the d remained constant over the whole pressure range and light microscopy showed no obvious granule swelling. WAXS studies demonstrated that HHP partially converted A-type starches (waxy and normal corn) to starches with a faint B-type pattern while starches with a B+V-type pattern (Gelose50 and Gelose80), were not affected by HHP. All corn starches suspended in ethanol showed no detectable changes in either granule morphology, or the fractal, the lamellae, and the crystalline structures. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Glucosamine-Based Supramolecular Nanotubes for Human Mesenchymal Cell Therapy.

    Science.gov (United States)

    Talloj, Satish Kumar; Cheng, Bill; Weng, Jen-Po; Lin, Hsin-Chieh

    2018-04-23

    Herein, we demonstrate an example of glucosamine-based supramolecular hydrogels that can be used for human mesenchymal cell therapy. We designed and synthesized a series of amino acid derivatives based on a strategy of capping d-glucosamine moiety at the C-terminus and fluorinated benzyl group at the N-terminus. From a systematic study on chemical structures, we discovered that the glucosamine-based supramolecular hydrogel [pentafluorobenzyl (PFB)-F-Glu] self-assembled with one-dimensional nanotubular structures at physiological pH. The self-assembly of a newly discovered PFB-F-Glu motif is attributed to the synergistic effect of π-π stacking and extensive intermolecular hydrogen bonding network in aqueous medium. Notably, PFB-F-Glu nanotubes are proven to be nontoxic to human mesenchymal stem cells (hMSCs) and have been shown to enhance hMSC proliferation while maintaining their pluripotency. Retaining of pluripotency capabilities provides potentially unlimited source of undifferentiated cells for the treatment of future cell therapies. Furthermore, hMSCs cultured on PFB-F-Glu are able to secrete paracrine factors that downregulate profibrotic gene expression in lipopolysaccharide-treated human skin fibroblasts, which demonstrates that PFB-F-Glu nanotubes have the potential to be used for wound healing applications. Overall, this article addresses the importance of chemical design to generate supramolecular biomaterials for stem cell therapy.

  8. Supramolecular macrocycles based on porphyrins- correlation of molecular structure and biological photoactivity

    International Nuclear Information System (INIS)

    Ion, R. M.; Oprea, F.; Bacinschi, Z.; Scarlat, F.; Scarlat, Fl.; Niculescu, V.I.R.

    2002-01-01

    Porphyrins and phthalocyanines are organic dyes which can be used as highly fluorescent species in laser technology, in photography, as radiation power indicators, as photosensitizers in photodynamic therapy of cancerous disease. Porphyrins constitute a class of the molecules which contain four pyrrole rings linked by the methane carbon bridges whereas the phthalocyanine molecules are composed of four indole units - pyrrole rings linked by nitrogen atoms conjugated with benzene rings. A large group of porphyrins and phthalocyanines can be chemically modified by introducing metal in the center of the pyrrole rings or by attaching the peripheral groups to the outer rings of the methane bridges or isoindole units, respectively. In this study five groups of tetraphenylporphyrins (TPP) and phthalocyanines (Pc) were investigated: - metal (Me)-free dyes without any substitutes, - non-substituted porphyrins and phthalocyanines but complexed with metal (Me) - Zn, Mg, Mn, Co, Cu, Pt, Pd, Pb and others, - metal-complexed dyes substituted with aromatic rings, - metal-complexed dyes substituted with fluorines, - metal-complexed dyes substituted with long organic chains (alkyl or alkyloxy). The difference in the TPP and Pc molecular structure, the kind of metal incorporated into the main molecular core or the variation in the peripheral groups attached to the molecular skeleton are expected to affect the effectiveness of dyes in photocurrent generation. Since there is a competition between the charge separation process and other deactivation processes in the molecule, in our study photochemical investigations (photodynamic action) are usually accompanied with the spectroscopic examinations (absorption, fluorescence- which give information on the (non-) radiative processes) of dyes. In the paper we have presented the review of our study on the correlation between the molecular structure of dyes and their photoactive properties. (authors)

  9. A supramolecular proposal of lignin structure and its relation with the wood properties

    Directory of Open Access Journals (Sweden)

    Heber S. Abreu

    2009-03-01

    Full Text Available In spite of the great importance of cellulose the lignin is considered the second most abundant substance of the wood. However, little attention has been given it, mainly to wood properties. The lignin as well as other structural compounds (cellulose and hemicelluloses, has obviously an important role on the wood properties, probably due its composition and existent bonds. In general lignins have β-O-4 (Alkyl Aril Ether as majoritary bond. This bond in a continued structure form big molecules with spiral conformation as virtual model. Based on this idea, lignins that have high/low β-O-4 content may have differentiated spiraled structures,suggesting different behaviors on the wood properties,which shows that the lignins (Guaicyl:Syringyl (GS of angiosperms, for example, which have higher β-O-4 content would present higher spiral conformation than gymnosperms lignins(HG. On the other hand HG lignins have chance of being more anchored on the matrix compound than GS lignins. In this context, the β-O-4 bonds of lignins possibly affect the wood properties, therefore, it is considered relevant for wood technology science discussion.Apesar da grande importância da celulose a lignina é considerada a segunda substância mais abundante da madeira. Entretanto, pouca atenção tem sido dada a ela, principalmente com relação às propriedades da madeira. A lignina assim como outras substâncias (celulose e hemicelulose, tem obviamente um papel importante sobre as propriedades da madeira, provavelmente devido a sua composição e a existências de ligações. Geralmente as ligninas possuem majoritariamente ligaçõesβ-O-4 (Éter Alquil-Arílico, esta ligação em uma estrutura contínua forma grandes moléculas com conformação em espiral, como visto em modelo virtual. Com base nesta idéia, ligninas que possuem alto/baixo teor de β-O-4, podem ter estruturas espiraladas diferenciadas, sugerindo comportamentos diferentes sobre as propriedades da

  10. Correlation between ionic radii of metals and thermal decomposition of supramolecular structure of azodye complexes

    Science.gov (United States)

    El-Sonbati, A. Z.; Diab, M. A.; El-Bindary, A. A.; Eldesoky, A. M.; Morgan, Sh. M.

    2015-01-01

    An interesting azodye heterocyclic ligand of copper(II), cobalt(II), nickel(II) and uranyl(II) complexes have been synthesized by the reaction of metal salts with 5-(2,3-dimethyl-1-phenylpyrazol-5-one azo)-2-thioxo-4-thiazolidinone (HL) yields 1:1 and 1:2 (M:L) complexes depending on the reaction conditions. The elemental analysis, magnetic moments, spectral (UV-Vis, IR, 1H and 13C NMR and ESR) and thermal studies were used to characterize the isolated complexes. The molecular structures of the ligand tautomers are optimized theoretically and the quantum chemical parameters are calculated. The IR spectra showed that the ligand (HL) act as monobasic tridentate/neutral bidentate through the (sbnd Ndbnd N), enolic (Csbnd O)- and/or oxygen keto moiety groups forming a five/six-membered structures. According to intramolecular hydrogen bond leads to increasing of the complexes stability. The molar conductivities show that all the complexes are non-electrolytes. The ESR spectra indicate that the free electron is in dxy orbital. The calculated bonding parameter indicates that in-plane σ-bonding is more covalent than in-plane π-bonding. The coordination geometry is five/six-coordinated trigonal bipyramidal for complex (1) and octahedral for complexes (2-6). The value of covalency factor β12 and orbital reduction factor K accounts for the covalent nature of the complexes. The activation thermodynamic parameters are calculated using Coats-Redfern and Horowitz-Metzger methods. The synthesized ligand (HL) and its Cu(II) complexes (1, 2 and 4) are screened for their biological activity against bacterial and fungal species. The ligand (HL) showed antimicrobial activities against Escherichia coli. The ligand (HL) and its Cu(II) complexes (2 and 4) have very high antifungal activity against Penicillium italicum. The inhibitive action of ligand (HL), against the corrosion of C-steel in 2 M HCl solution has been investigated using potentiodynamic polarization and electrochemical

  11. Applications of new biophysical techniques to supramolecular structure of ATP synthase

    International Nuclear Information System (INIS)

    Zhu Jie; Wang Guodong

    2007-01-01

    The developing modern physical techniques offer a series of abundant and effective methods to study ATP synthase in structure and function. Firstly we stressed on the dialectic relationship between physical techniques and the improvement of science in history, and introduced a lot of physical techniques in common use in protein researches such as mass spectroscopy, nuclear magnetic resonance, synchronization X-ray diffraction, infrared spectroscopy and ultraviolet spectroscopy, and then reviewed their application status in quo to ATP synthase. Secondly we paid out attention to the burgeoning unconventionally instruments, i.e., the atomic force microscope and the fluorescence resonance energy transform (FRET) which have attracted the professional attention, and introduced latest application and researches' achievements. Compared the development of the techniques in recent years, we have set forth the shortcoming and excellence of all kinds of equipments introduced. And it was ended with the conclusion that it is necessary to manage the possible instruments effectively and sufficient for the personalities, and given out the optimum research routes which emphasized on the new techniques and novel methods, i.e., the atomic force microscope and FRET. (authors)

  12. Structural and thermodynamic characterization of doxycycline/β-cyclodextrin supramolecular complex and its bacterial membrane interactions.

    Science.gov (United States)

    Suárez, Diego F; Consuegra, Jessika; Trajano, Vivianne C; Gontijo, Sávio M L; Guimarães, Pedro P G; Cortés, Maria E; Denadai, Ângelo L; Sinisterra, Rubén D

    2014-06-01

    Doxycycline is a semi-synthetic antibiotic commonly used for the treatment of many aerobic and anaerobic bacteria. It inhibits the activity of matrix metalloproteinases (MMPs) and affects cell proliferation. In this study, the structural and thermodynamic parameters of free DOX and a DOX/βCD complex were investigated, as well as their interactions and effects on Staphylococcus aureus cells and cellular cytotoxicity. Complexation of DOX and βCD was confirmed to be an enthalpy- and entropy-driven process, and a low equilibrium constant was obtained. Treatment of S. aureus with higher concentrations of DOX or DOX/βCD resulted in an exponential decrease in S. aureus cell size, as well as a gradual neutralization of zeta potential. These thermodynamic profiles suggest that ion-pairing and hydrogen bonding interactions occur between DOX and the membrane of S. aureus. In addition, the adhesion of βCD to the cell membrane via hydrogen bonding is hypothesized to mediate a synergistic effect which accounts for the higher activity of DOX/βCD against S. aureus compared to pure DOX. Lower cytotoxicity and induction of osteoblast proliferation was also associated with DOX/βCD compared with free DOX. These promising findings demonstrate the potential for DOX/βCD to mediate antimicrobial activity at lower concentrations, and provides a strategy for the development of other antimicrobial formulations. Copyright © 2014. Published by Elsevier B.V.

  13. Correlation between the structure and biological activity studies of supramolecular coordination azodye compounds

    Directory of Open Access Journals (Sweden)

    M.I. Abou-Dobara

    2017-02-01

    Full Text Available A series of novel bidentate azodye quinoline ligands were synthesized with various p-aromatic amines like p-(OCH3, CH3, H, Cl and NO2. Novel azodye (HLn and complexes [Cu(II/Ni(II] of these ligands have been characterized on the basis of elemental analysis, molar conductance and magnetic measurements, infrared and electronic spectral studies. Suitable structures have been proposed for these complexes. The synthesized ligands and their metal complexes were screened for their antimicrobial activity against four local bacterial species, two Gram positive bacteria (Bacillus cereus and Staphylococcus aureus and two Gram negative bacteria (Escherichia coli and Klebsiella pneumoniae as well as against four local fungal species; namely Aspergillus niger, Alternaria alternata, Penicillium italicum and Fusarium oxysporium. The tested compounds have good antibacterial activity against B. cereus, E. coli and K. pneumoniae. Very low effect was detected against S. aureus and F. oxysporium. We found that the results of antifungal activity of HLn revealed that the complexes are more toxic than ligands against fungi due to the transition metal involved in the coordination. Also Cu2+ complexes are more active than Ni2+ complexes against B. cereus, E. coli and K. pneumoniae. The size of the clear zone was in the following order p-(OCH3 < CH3 < H < Cl < NO2 as expected from Hammett’s constants σR.

  14. Tunable N-substitution in zwitterionic benzoquinonemonoimine derivatives: metal coordination, tandemlike synthesis of zwitterionic metal complexes, and supramolecular structures.

    Science.gov (United States)

    Yang, Qing-Zheng; Siri, Olivier; Braunstein, Pierre

    2005-12-09

    Full details on a very efficient transamination reaction for the synthesis of zwitterionic N,N-dialkyl-2-amino-5-alcoholate-1,4-benzoquinonemonoiminium derivatives [C6H2(=NHR)2(=O)2] 5-16 are reported. The molecular structures of zwitterions 5 (R=CH3) in 5.H2O, 13 (R=CH2CH2OMe), 15 (R=CH2CH2NMe2), and of the parent, unsubstituted system [C6H2(=NH2)2(=O)2] 4 in 4.H2O have been established by single-crystal X-ray diffraction. This one-pot preparation can be carried out in water, MeOH, or EtOH and allows access to new zwitterions with N-substituents bearing functionalities such as -OMe (13), -OH (9-12), NR1R2 with R1 = or not equal R2 (14-16) or an alkene (8), leading to a rich coordination chemistry and allowing fine-tuning of the supramolecular arrangements in the solid state. As previously described for 15, which reacted with Zn(acac)2 to afford the octahedral Zn(II) complex [Zn[C6H2(NCH2CH2NMe2)O(O)(NHCH2CH2NMe2)]2] (20), ligands 13 and 16 with coordinating "arms" afforded with Zn(acac)2 the 2:1 adducts [Zn[C6H2(NCH2CH2X)O(=O)(NHCH2CH2NX)]2] 19 (X=OMe) and 21 (X=NHEt), with N2O4 and N4O2 donor sets around the octahedral Zn(II) center, respectively. Furthermore, zwitterions 15 and 16 reacted with ZnCl2 to give the stable, crystallographically characterized Zn(II) zwitterionic complexes [ZnCl2[C6H2(NCH2CH2NR1R2)O(=O)(NHCH2CH2NHR1R2)

  15. Supramolecular polymers

    National Research Council Canada - National Science Library

    Ciferri, A

    2000-01-01

    ... to the new class of self-assembled polymers that undergo reversible growth by the formation of noncovalent bonds. This class (Part II) is wider than expected: not only mainchain assemblies of hydrogen-bonded repeating units, but also planar organization of S-layer proteins, micellar and related three-dimensional structures of blo...

  16. Topological dynamics in supramolecular rotors.

    Science.gov (United States)

    Palma, Carlos-Andres; Björk, Jonas; Rao, Francesco; Kühne, Dirk; Klappenberger, Florian; Barth, Johannes V

    2014-08-13

    Artificial molecular switches, rotors, and machines are set to establish design rules and applications beyond their biological counterparts. Herein we exemplify the role of noncovalent interactions and transient rearrangements in the complex behavior of supramolecular rotors caged in a 2D metal-organic coordination network. Combined scanning tunneling microscopy experiments and molecular dynamics modeling of a supramolecular rotor with respective rotation rates matching with 0.2 kcal mol(-1) (9 meV) precision, identify key steps in collective rotation events and reconfigurations. We notably reveal that stereoisomerization of the chiral trimeric units entails topological isomerization whereas rotation occurs in a topology conserving, two-step asynchronous process. In supramolecular constructs, distinct displacements of subunits occur inducing a markedly lower rotation barrier as compared to synchronous mechanisms of rigid rotors. Moreover, the chemical environment can be instructed to control the system dynamics. Our observations allow for a definition of mechanical cooperativity based on a significant reduction of free energy barriers in supramolecules compared to rigid molecules.

  17. New five coordinated supramolecular structured cadmium complex as precursor for CdO nanoparticles: Synthesis, crystal structure, theoretical and 3D Hirshfeld surface analyses

    Science.gov (United States)

    Ghanbari Niyaky, S.; Montazerozohori, M.; Masoudiasl, A.; White, J. M.

    2017-03-01

    In this paper, a combined experimental and theoretical study on a new CdLBr2 complex (L = N1-(2-bromobenzylidene)-N2-(2-((E)-(2-bromobenzylidene) amino)ethyl) ethane-1,2-diamine) synthesized via template method, is described. The crystal structure analysis of the complex indicates that, the Cd(II) ion is centered in a distorted square pyramidal space constructed by three iminic nitrogens of the ligand as well as two bromide anions. More analysis of crystal packing proposed a supramolecular structure stabilized by some non-covalent interactions such as Br⋯Br and Xsbnd H⋯Br (X = N and C) in solid state. Furthermore, 3D Hirshfeld surface analyses and DFT studies were applied for theoretical investigation of the complexes. Theoretical achievements were found in a good agreement with respect to the experimental data. To evaluate the nature of bonding and the strength of the intra and inter-molecular interactions a natural bond orbital (NBO) analysis on the complex structure was performed. Time dependent density functional theory (TD-DFT) was also applied to predict the electronic spectral data of the complex as compared with the experimental ones. CdLBr2 complex as nano-structure compound was also prepared under ultrasonic conditions and characterized by scanning electron microscopy (SEM) and X-ray powder diffraction (XRPD). Finally, it was found that the cadmium complex can be used as a suitable precursor for preparation of CdO nanoparticles via calcination process at 600 °C under air atmosphere.

  18. Stability from Structure : Metabolic Networks Are Unlike Other Biological Networks

    NARCIS (Netherlands)

    Van Nes, P.; Bellomo, D.; Reinders, M.J.T.; De Ridder, D.

    2009-01-01

    In recent work, attempts have been made to link the structure of biochemical networks to their complex dynamics. It was shown that structurally stable network motifs are enriched in such networks. In this work, we investigate to what extent these findings apply to metabolic networks. To this end, we

  19. Structural principles in network glasses

    International Nuclear Information System (INIS)

    Boolchand, P.

    1986-01-01

    Substantial progress in decoding the structure of network glasses has taken place in the past few years. Crucial insights into the molecular structure of glasses have emerged by application of Raman bond and Moessbauer site spectroscopy. In this context, the complimentary role of each spectroscopy as a check on the interpretation of the other, is perhaps one of the more significant developments in the field. New advances in the theory of the subject have also taken place. It is thus appropriate to inquire what general principles if any, have emerged on the structure of real glasses. The author reviews some of the principal ideas on the structure of inorganic network glasses with the aid of specific examples. (Auth.)

  20. Non-equilibrium supramolecular polymerization.

    Science.gov (United States)

    Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J; de Greef, Tom F A; Hermans, Thomas M

    2017-09-18

    Supramolecular polymerization has been traditionally focused on the thermodynamic equilibrium state, where one-dimensional assemblies reside at the global minimum of the Gibbs free energy. The pathway and rate to reach the equilibrium state are irrelevant, and the resulting assemblies remain unchanged over time. In the past decade, the focus has shifted to kinetically trapped (non-dissipative non-equilibrium) structures that heavily depend on the method of preparation (i.e., pathway complexity), and where the assembly rates are of key importance. Kinetic models have greatly improved our understanding of competing pathways, and shown how to steer supramolecular polymerization in the desired direction (i.e., pathway selection). The most recent innovation in the field relies on energy or mass input that is dissipated to keep the system away from the thermodynamic equilibrium (or from other non-dissipative states). This tutorial review aims to provide the reader with a set of tools to identify different types of self-assembled states that have been explored so far. In particular, we aim to clarify the often unclear use of the term "non-equilibrium self-assembly" by subdividing systems into dissipative, and non-dissipative non-equilibrium states. Examples are given for each of the states, with a focus on non-dissipative non-equilibrium states found in one-dimensional supramolecular polymerization.

  1. Functional supramolecular polymers for biomedical applications.

    Science.gov (United States)

    Dong, Ruijiao; Zhou, Yongfeng; Huang, Xiaohua; Zhu, Xinyuan; Lu, Yunfeng; Shen, Jian

    2015-01-21

    As a novel class of dynamic and non-covalent polymers, supramolecular polymers not only display specific structural and physicochemical properties, but also have the ability to undergo reversible changes of structure, shape, and function in response to diverse external stimuli, making them promising candidates for widespread applications ranging from academic research to industrial fields. By an elegant combination of dynamic/reversible structures with exceptional functions, functional supramolecular polymers are attracting increasing attention in various fields. In particular, functional supramolecular polymers offer several unique advantages, including inherent degradable polymer backbones, smart responsiveness to various biological stimuli, and the ease for the incorporation of multiple biofunctionalities (e.g., targeting and bioactivity), thereby showing great potential for a wide range of applications in the biomedical field. In this Review, the trends and representative achievements in the design and synthesis of supramolecular polymers with specific functions are summarized, as well as their wide-ranging biomedical applications such as drug delivery, gene transfection, protein delivery, bio-imaging and diagnosis, tissue engineering, and biomimetic chemistry. These achievements further inspire persistent efforts in an emerging interdisciplin-ary research area of supramolecular chemistry, polymer science, material science, biomedical engineering, and nanotechnology. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Supramolecular Photodimerization of Coumarins

    Directory of Open Access Journals (Sweden)

    Koichi Tanaka

    2012-02-01

    Full Text Available Stereoselective photodimerization of coumarin and its derivatives in supra-molecular systems is reviewed. The enantioselective photodimerization of coumarin and thiocoumarin in inclusion crystals with optically active host compounds is also described.

  3. Supramolecular catalysis: Refocusing catalysis

    NARCIS (Netherlands)

    van Leeuwen, P.W.N.M.; Freixa, Z.; van Leeuwen, P.W.N.M.

    2008-01-01

    This chapter contains sections titled: * Introduction: A Brief Personal History * Secondary Phosphines or Phosphites as Supramolecular Ligands * Host-Guest Catalysis * Ionic Interactions as a Means to Form Heterobidentate Assembly Ligands * Ditopic Ligands for the Construction of Bidentate Phosphine

  4. Complex networks: Structure and dynamics

    Science.gov (United States)

    Boccaletti, S.; Latora, V.; Moreno, Y.; Chavez, M.; Hwang, D.-U.

    2006-02-01

    Coupled biological and chemical systems, neural networks, social interacting species, the Internet and the World Wide Web, are only a few examples of systems composed by a large number of highly interconnected dynamical units. The first approach to capture the global properties of such systems is to model them as graphs whose nodes represent the dynamical units, and whose links stand for the interactions between them. On the one hand, scientists have to cope with structural issues, such as characterizing the topology of a complex wiring architecture, revealing the unifying principles that are at the basis of real networks, and developing models to mimic the growth of a network and reproduce its structural properties. On the other hand, many relevant questions arise when studying complex networks’ dynamics, such as learning how a large ensemble of dynamical systems that interact through a complex wiring topology can behave collectively. We review the major concepts and results recently achieved in the study of the structure and dynamics of complex networks, and summarize the relevant applications of these ideas in many different disciplines, ranging from nonlinear science to biology, from statistical mechanics to medicine and engineering.

  5. Different conjugated system Zn(ii) Schiff base complexes: supramolecular structure, luminescent properties, and applications in the PMMA-doped hybrid materials.

    Science.gov (United States)

    Dong, Yu-Wei; Fan, Rui-Qing; Chen, Wei; Zhang, Hui-Jie; Song, Yang; Du, Xi; Wang, Ping; Wei, Li-Guo; Yang, Yu-Lin

    2017-01-24

    A series of Zn(ii) complexes with different conjugated systems, [ZnL1Cl 2 ] 2 (Zn1), [ZnL2Cl 2 ] (Zn2), [Zn(L3) 2 ]·(ClO 4 ) 2 (Zn3), [Zn 2 L4Cl 4 ] (Zn4), and [ZnL5Cl 2 ] (Zn5), were synthesized and subsequently characterized via single crystal X-ray diffraction, 1 H and 13 C NMR, FT-IR, elemental analyses, melting point, and PXRD. The X-ray diffraction analyses revealed that the supramolecular frameworks of complexes Zn1-Zn5 are constructed by C-HO/Cl hydrogen bonds and ππ interactions. Complexes Zn1-Zn3 feature 3D 6-connected {4 12 ·6 3 } topological structures, whereas complex Zn4 exhibits a 3D 7-connected supramolecular framework with a {4 17 ·6 4 } topological structure. However, complex Zn5 shows one-dimensional "wave-like" chains. Based on these varied structures, the emission maximum wavelengths of complexes Zn1-Zn5 can be tuned in a wide range of 461-592 nm due to the red shift direction of λ em caused by different conjugated systems and their electron donating abilities. Complex Zn3 shows a strong luminescence in the solid state and in the acetonitrile solution. Therefore, a series of Zn3-poly(methylmethacrylate) (Zn3-PMMA) hybrid materials were obtained by controlling the concentration of complex Zn3 in poly(methylmethacrylate) (PMMA). At an optimal concentration of 4%, the doped polymer film of Zn3-PMMA displays strong green luminescence emissions that are 19-fold in the luminescence intensities and 98 °C higher in the thermal stability temperature compared to the Zn3 film.

  6. A supramolecular structure based on copper complex of 2,3-pyridinedicarboxylic acid and 1,3-bis(3-aminopropyl)tetramethyldisiloxane chlorohydrate

    Science.gov (United States)

    Soroceanu, Alina; Bargan, Alexandra; Shova, Sergiu; Avadanei, Mihaela; Cazacu, Maria

    2015-03-01

    Having in mind the synthesis of a cooper complex with the product of condensation between an anhydride and a siloxane diamine as a new polydentate ligand, 2,3-pyridinedicarboxylic anhydride (PDCA) was treated first with 1,3-bis(3-aminopropyl)tetramethyldisiloxane (AP0) and then with cooper chloride in alcoholic solution. However, according to single-crystal X-ray crystallography and IR spectroscopy, the reaction resulted in an ionic compound with the charge balance in agreement with the formation of [H2AP0]2[Cu(PDC)2]·Cl2·2H2O species, where PDC is a double deprotonated 2,3-pyridinedicarboxylic acid. The thermal and moisture behaviors of the complex were studied by thermogravimetrical analysis and dynamic vapor sorption, respectively. The stability of the supramolecular structure with temperature and in methanol solution was studied by ATR-FTIR analysis.

  7. From network structure to network reorganization: implications for adult neurogenesis

    Science.gov (United States)

    Schneider-Mizell, Casey M.; Parent, Jack M.; Ben-Jacob, Eshel; Zochowski, Michal R.; Sander, Leonard M.

    2010-12-01

    Networks can be dynamical systems that undergo functional and structural reorganization. One example of such a process is adult hippocampal neurogenesis, in which new cells are continuously born and incorporate into the existing network of the dentate gyrus region of the hippocampus. Many of these introduced cells mature and become indistinguishable from established neurons, joining the existing network. Activity in the network environment is known to promote birth, survival and incorporation of new cells. However, after epileptogenic injury, changes to the connectivity structure around the neurogenic niche are known to correlate with aberrant neurogenesis. The possible role of network-level changes in the development of epilepsy is not well understood. In this paper, we use a computational model to investigate how the structural and functional outcomes of network reorganization, driven by addition of new cells during neurogenesis, depend on the original network structure. We find that there is a stable network topology that allows the network to incorporate new neurons in a manner that enhances activity of the persistently active region, but maintains global network properties. In networks having other connectivity structures, new cells can greatly alter the distribution of firing activity and destroy the initial activity patterns. We thus find that new cells are able to provide focused enhancement of network only for small-world networks with sufficient inhibition. Network-level deviations from this topology, such as those caused by epileptogenic injury, can set the network down a path that develops toward pathological dynamics and aberrant structural integration of new cells.

  8. From network structure to network reorganization: implications for adult neurogenesis

    International Nuclear Information System (INIS)

    Schneider-Mizell, Casey M; Zochowski, Michal R; Sander, Leonard M; Parent, Jack M; Ben-Jacob, Eshel

    2010-01-01

    Networks can be dynamical systems that undergo functional and structural reorganization. One example of such a process is adult hippocampal neurogenesis, in which new cells are continuously born and incorporate into the existing network of the dentate gyrus region of the hippocampus. Many of these introduced cells mature and become indistinguishable from established neurons, joining the existing network. Activity in the network environment is known to promote birth, survival and incorporation of new cells. However, after epileptogenic injury, changes to the connectivity structure around the neurogenic niche are known to correlate with aberrant neurogenesis. The possible role of network-level changes in the development of epilepsy is not well understood. In this paper, we use a computational model to investigate how the structural and functional outcomes of network reorganization, driven by addition of new cells during neurogenesis, depend on the original network structure. We find that there is a stable network topology that allows the network to incorporate new neurons in a manner that enhances activity of the persistently active region, but maintains global network properties. In networks having other connectivity structures, new cells can greatly alter the distribution of firing activity and destroy the initial activity patterns. We thus find that new cells are able to provide focused enhancement of network only for small-world networks with sufficient inhibition. Network-level deviations from this topology, such as those caused by epileptogenic injury, can set the network down a path that develops toward pathological dynamics and aberrant structural integration of new cells

  9. Communication: Supramolecular structures in monohydroxy alcohols: Insights from shear-mechanical studies of a systematic series of octanol structural isomers

    DEFF Research Database (Denmark)

    Hecksher, Tina; Jakobsen, Bo

    2014-01-01

    response, also has a mechanical signature. In this work, we apply broadband shear-mechanical spectroscopy to a systematic series of octanol structural isomers, x-methyl-3-heptanol (with x ranging from 2 to 6). We find that the characteristics of the mechanical signature overall follow the systematic...

  10. Synthesis, spectral, crystal structure, thermal behavior, antimicrobial and DNA cleavage potential of two octahedral cadmium complexes: A supramolecular structure

    Czech Academy of Sciences Publication Activity Database

    Montazerozohori, M.; Musavi, S.A.; Masoudiasl, A.; Naghiha, A.; Dušek, Michal; Kučeráková, Monika

    2015-01-01

    Roč. 137, FEB (2015), s. 389-396 ISSN 1386-1425 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : Schiff base * Cd(II) * DNA cleavage * TG/DTG analysis * X-ray structure analysis Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.653, year: 2015

  11. Exploiting Biocatalysis in the Synthesis of Supramolecular Polymers

    Science.gov (United States)

    Roy, Sangita; Ulijn, Rein V.

    This chapter details the exploitation of biocatalysis in generating supramolecular polymers. This approach provides highly dynamic supramolecular structures, inspired by biological polymeric systems found in the intra- and extracellular space. The molecular design of the self-assembling precursors is discussed in terms of enzyme recognition, molecular switching mechanisms and non-covalent interactions that drive the supramolecular polymerisation process, with an emphasis on aromatic peptide amphiphiles. We discuss a number of unique features of these systems, including spatiotemporal control of nucleation and growth of supramolecular polymers and the possibility of kinetically controlling mechanical properties. Fully reversible systems that operate under thermodynamic control allow for defect correction and selection of the most stable structures from mixtures of monomers. Finally, a number of potential applications of enzymatic supramolecular polymerisations are discussed in the context of biomedicine and nanotechnology.

  12. Cytotoxicity and photocytotoxicity of structure-defined water-soluble C{sub 60}/micelle supramolecular nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Metanawin, Tanapak; Tang Tian; Chen Rongjun; Wang Xiaosong [School of Chemistry, University of Leeds, LS2 9TJ (United Kingdom); Vernon, David, E-mail: X.S.Wang@leeds.ac.uk [School of Biological Sciences, University of Leeds, LS2 9TJ (United Kingdom)

    2011-06-10

    Well-defined, water-soluble C{sub 60}/micelle hierarchical colloids with varied amounts of C{sub 60} sitting on the surface of micellar cores were prepared via the self-assembly of PS-b-PDMA block copolymer micelles and C{sub 60}. The composites can generate a significant amount of reactive oxygen upon irradiation with red light. Cell studies showed that the colloids were either strongly associated with, or internalized by, the cells after 2 h incubation, but did not show obvious toxicity in the dark. In contrast, efficient cell killing was observed when the colloid-incubated cells were exposed to red light. This indicates that the supramolecular colloids are promising as photosensitizers for photodynamic cancer therapy.

  13. Synthesis, spectroscopy, thermal studies and supramolecular ...

    Indian Academy of Sciences (India)

    TECS

    structures of two new alkali-earth 4-nitrobenzoate complexes containing ... adopt a cis orientation in 2 resulting in different supramolecular structures. Complex 1 .... The compound analysed satisfactorily and exhibited an identical IR spectrum as that of the product from method 1. 2.2 Preparation of anhydrous complexes.

  14. Structural Analysis of Complex Networks

    CERN Document Server

    Dehmer, Matthias

    2011-01-01

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

  15. Sound attenuation of polymerizing actin reflects supramolecular structures: viscoelastic properties of actin gels modified by cytochalasin D, profilin and alpha-actinin.

    Science.gov (United States)

    Wagner, O; Schüler, H; Hofmann, P; Langer, D; Dancker, P; Bereiter-Hahn, J

    2001-05-01

    Polymerization and depolymerization of cytoskeletal elements maintaining cytoplasmic stiffness are key factors in the control of cell crawling. Rheometry is a significant tool in determining the mechanical properties of the single elements in vitro. Viscoelasticity of gels formed by these polymers strongly depends on both the length and the associations of the filaments (e.g. entanglements, annealings and side-by-side associations). Ultrasound attenuation is related to viscosity, sound velocity and supramolecular structures in the sample. In combination with a small glass fibre (2 mm x 50 microm), serving as a viscosity sensor, an acoustic microscope was used to measure the elasticity and acoustic attenuation of actin solutions. Changes in acoustic attenuation of polymerizing actin by far exceed the values expected from calculations based on changes in viscosity and sound velocity. During the lag-phase of actin polymerization, attenuation slightly decreases, depending on actin concentration. After the half-maximum viscosity is accomplished and elasticity turns into steady state, attenuation distinctly rises. Changes in ultrasound attenuation depend on actin concentration, and they are modulated by the addition of alpha-actinin, cytochalasin D and profilin. Thus absorption and scattering of sound on the polymerization of actin is related to the packing density of the actin net, entanglements and the length of the actin filaments. Shortening of actin filaments by cytochalasin D was also confirmed by electron micrographs and falling-ball viscosimetry. In addition to viscosity and elasticity, the attenuation of sound proved to be a valuable parameter in characterizing actin polymerization and the supramolecular associations of F-actin.

  16. On the topological structure of multinationals network

    Science.gov (United States)

    Joyez, Charlie

    2017-05-01

    This paper uses a weighted network analysis to examine the structure of multinationals' implantation countries network. Based on French firm-level dataset of multinational enterprises (MNEs) the network analysis provides information on each country position in the network and in internationalization strategies of French MNEs through connectivity preferences among the nodes. The paper also details network-wide features and their recent evolution toward a more decentralized structure. While much has been said on international trade network, this paper shows that multinational firms' studies would also benefit from network analysis, notably by investigating the sensitivity of the network construction to firm heterogeneity.

  17. 3D Printing Polymers with Supramolecular Functionality for Biological Applications.

    Science.gov (United States)

    Pekkanen, Allison M; Mondschein, Ryan J; Williams, Christopher B; Long, Timothy E

    2017-09-11

    Supramolecular chemistry continues to experience widespread growth, as fine-tuned chemical structures lead to well-defined bulk materials. Previous literature described the roles of hydrogen bonding, ionic aggregation, guest/host interactions, and π-π stacking to tune mechanical, viscoelastic, and processing performance. The versatility of reversible interactions enables the more facile manufacturing of molded parts with tailored hierarchical structures such as tissue engineered scaffolds for biological applications. Recently, supramolecular polymers and additive manufacturing processes merged to provide parts with control of the molecular, macromolecular, and feature length scales. Additive manufacturing, or 3D printing, generates customizable constructs desirable for many applications, and the introduction of supramolecular interactions will potentially increase production speed, offer a tunable surface structure for controlling cell/scaffold interactions, and impart desired mechanical properties through reinforcing interlayer adhesion and introducing gradients or self-assembled structures. This review details the synthesis and characterization of supramolecular polymers suitable for additive manufacture and biomedical applications as well as the use of supramolecular polymers in additive manufacturing for drug delivery and complex tissue scaffold formation. The effect of supramolecular assembly and its dynamic behavior offers potential for controlling the anisotropy of the printed objects with exquisite geometrical control. The potential for supramolecular polymers to generate well-defined parts, hierarchical structures, and scaffolds with gradient properties/tuned surfaces provides an avenue for developing next-generation biomedical devices and tissue scaffolds.

  18. Social structure of Facebook networks

    Science.gov (United States)

    Traud, Amanda L.; Mucha, Peter J.; Porter, Mason A.

    2012-08-01

    We study the social structure of Facebook “friendship” networks at one hundred American colleges and universities at a single point in time, and we examine the roles of user attributes-gender, class year, major, high school, and residence-at these institutions. We investigate the influence of common attributes at the dyad level in terms of assortativity coefficients and regression models. We then examine larger-scale groupings by detecting communities algorithmically and comparing them to network partitions based on user characteristics. We thereby examine the relative importance of different characteristics at different institutions, finding for example that common high school is more important to the social organization of large institutions and that the importance of common major varies significantly between institutions. Our calculations illustrate how microscopic and macroscopic perspectives give complementary insights on the social organization at universities and suggest future studies to investigate such phenomena further.

  19. Carbohydrates in Supramolecular Chemistry.

    Science.gov (United States)

    Delbianco, Martina; Bharate, Priya; Varela-Aramburu, Silvia; Seeberger, Peter H

    2016-02-24

    Carbohydrates are involved in a variety of biological processes. The ability of sugars to form a large number of hydrogen bonds has made them important components for supramolecular chemistry. We discuss recent advances in the use of carbohydrates in supramolecular chemistry and reveal that carbohydrates are useful building blocks for the stabilization of complex architectures. Systems are presented according to the scaffold that supports the glyco-conjugate: organic macrocycles, dendrimers, nanomaterials, and polymers are considered. Glyco-conjugates can form host-guest complexes, and can self-assemble by using carbohydrate-carbohydrate interactions and other weak interactions such as π-π interactions. Finally, complex supramolecular architectures based on carbohydrate-protein interactions are discussed.

  20. Supramolecular luminescence from oligofluorenol-based supramolecular polymer semiconductors.

    Science.gov (United States)

    Zhang, Guang-Wei; Wang, Long; Xie, Ling-Hai; Lin, Jin-Yi; Huang, Wei

    2013-11-13

    Supramolecular luminescence stems from non-covalent exciton behaviors of active π-segments in supramolecular entities or aggregates via intermolecular forces. Herein, a π-conjugated oligofluorenol, containing self-complementary double hydrogen bonds, was synthesized using Suzuki coupling as a supramolecular semiconductor. Terfluorenol-based random supramolecular polymers were confirmed via concentration-dependent nuclear magnetic resonance (NMR) and dynamic light scattering (DLS). The photoluminescent spectra of the TFOH-1 solution exhibit a green emission band (g-band) at approximately ~520 nm with reversible features, as confirmed through titration experiments. Supramolecular luminescence of TFOH-1 thin films serves as robust evidence for the aggregates of g-band. Our results suggest that the presence of polyfluorene ketone defects is a sufficient condition, rather than a sufficient-necessary condition for the g-band. Supramolecular electroluminescence will push organic devices into the fields of supramolecular optoelectronics, spintronics, and mechatronics.

  1. Quantitative characterization of new supramolecular synthons involving fluorine atoms in the crystal structures of di- and tetrafluorinated benzamides.

    Science.gov (United States)

    Mondal, Pradip Kumar; Yadav, Hare Ram; Choudhury, Angshuman Roy; Chopra, Deepak

    2017-10-01

    Strong hydrogen bonds play a significant role in crystal packing. In particular, the involvement of interactions involving fluorine in controlling the crystal packing requires appropriate attention, especially in the presence of other strong hydrogen bonds. In the present study, a detailed quantitative assessment has been performed of the nature, energetics and topological properties derived from the electron density in model compounds based on fluorinated benzamides (a total of 46 fluorine-substituted benzamides containing multiple fluorine atoms) in the solid state. The primary motivation in the design of such molecules is to enhance the acidity of the interacting H atoms in the presence of an increasing number of F atoms on the molecular scaffold, resulting in increased propensity towards the formation of intermolecular interactions involving organic fluorine. This exercise has resulted in the identification of new and frequently occurring supramolecular synthons involving F atoms in the packing of molecules in the solid state. The energetics associated with short and directional intermolecular Csp 2 -H...F-Csp 2 interactions with significantly high electrostatic contributions is noteworthy, and the topological analysis reveals the bonding character of these ubiquitous interactions in crystal packing in addition to the presence of Csp 2 -F...F-Csp 2 contacts.

  2. Network structure exploration via Bayesian nonparametric models

    International Nuclear Information System (INIS)

    Chen, Y; Wang, X L; Xiang, X; Tang, B Z; Bu, J Z

    2015-01-01

    Complex networks provide a powerful mathematical representation of complex systems in nature and society. To understand complex networks, it is crucial to explore their internal structures, also called structural regularities. The task of network structure exploration is to determine how many groups there are in a complex network and how to group the nodes of the network. Most existing structure exploration methods need to specify either a group number or a certain type of structure when they are applied to a network. In the real world, however, the group number and also the certain type of structure that a network has are usually unknown in advance. To explore structural regularities in complex networks automatically, without any prior knowledge of the group number or the certain type of structure, we extend a probabilistic mixture model that can handle networks with any type of structure but needs to specify a group number using Bayesian nonparametric theory. We also propose a novel Bayesian nonparametric model, called the Bayesian nonparametric mixture (BNPM) model. Experiments conducted on a large number of networks with different structures show that the BNPM model is able to explore structural regularities in networks automatically with a stable, state-of-the-art performance. (paper)

  3. Social network structures and bank runs

    Science.gov (United States)

    Li, Shouwei; Li, Jiaheng

    2016-05-01

    This paper investigates the impact of social network structures of depositors on bank runs. The analyzed network structures include random networks, small-world networks and scale-free networks. Simulation results show that the probability of bank run occurrence in random networks is larger than that in small-world networks, but the probability of bank run occurrence in scale-free networks drops from the highest to the lowest among the three types of network structures with the increase of the proportion of impatient depositors. The average degree of depositor networks has a significant impact on bank runs, but this impact is related to the proportion of impatient depositors and the confidence levels of depositors in banks.

  4. Hydrogen bonded supramolecular materials

    CERN Document Server

    Li, Zhan-Ting

    2015-01-01

    This book is an up-to-date text covering topics in utilizing hydrogen bonding for constructing functional architectures and supramolecular materials. The first chapter addresses the control of photo-induced electron and energy transfer. The second chapter summarizes the formation of nano-porous materials. The following two chapters introduce self-assembled gels, many of which exhibit unique functions. Other chapters cover the advances in supramolecular liquid crystals and the versatility of hydrogen bonding in tuning/improving the properties and performance of materials. This book is designed

  5. Supramolecular structures of Ni(II) and Pt(II) based on the substituted 2, 2‧: 6‧, 2″-terpyridine: Synthesis, structural characterization, luminescence and thermal properties

    Science.gov (United States)

    Momeni, Badri Z.; Rahimi, Farzaneh; Jebraeil, S. Mohammad; Janczak, Jan

    2017-12-01

    Three new d8 transitions metal complexes containing substituted-2,2‧:6‧,2″-terpyridine ligands of [NiII(pytpy)2]Cl2. H2O (pytpy = 4‧- (4-pyridyl)-2,2‧:6‧,2″-terpyridine) (1), [Pt(tpyOH)Cl]+Cl-. 2H2O (2) (tpyOH = 4‧-hydroxy-2,2‧:6‧,2″-terpyridine) and [Pt(tpySH)Cl]+Cl-.2H2O (3) (tpySH = 4‧-mercapto-2,2‧:6‧,2″-terpyridine) have been prepared. The crystal structure of 1 reveals that the nickel(II) is six-coordinated by six nitrogen atoms of pytpy in a distorted octahedral geometry NiN6, while the platinum complex (2) is four-coordinated by one Cl- and three nitrogen atoms of tpyOH in a distorted square planar geometry PtClN3. The lattice crystal water molecule plays a significant structure directing role in the complexes 1 and 2. Many strong noncovalent interactions are present in the crystal structure of 1 and 2. For example, the supramolecular network of Csbnd H⋯Cl, Osbnd H⋯Cl and Cl⋯Cl interactions connected molecules and ions in the crystalline 1, while there are several Pt⋯Pt, Csbnd H⋯Cl, H2O⋯H2O, Csbnd OH⋯H2O, Cl⋯H2O and π-π interactions in 2. The solution luminescence properties of 2 and 3 have been investigated. The emissions of the platinum complexes 2 and 3 exhibit the high-energy intense π→π* intraligand and low-energy MLCT transitions in solution. The solid-state emissions of complexes 1-3 due to the MLCT and π-π interactions are also observed in the solid state. The thermal stability of all complexes reveals that the loss of terpyridine ligand is observed at higher temperatures due to the strong metal-nitrogen bonds of terpyridine ligands.

  6. Post-synthetic transformation of a Zn( ii ) polyhedral coordination network into a new supramolecular isomer of HKUST-1

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yao [State Key Laboratory of Medicinal Chemical Biology; Nankai University; Tianjin 300071; P. R. China; College of Pharmacy; Wojtas, Lukasz [Department of Chemistry; University of South Florida; 4202 East Fowler Avenue; Tampa; USA; Ma, Shengqian [Department of Chemistry; University of South Florida; 4202 East Fowler Avenue; Tampa; USA; Zaworotko, Michael J. [Department of Chemistry & Environmental Sciences, Bernal Institute, University of Limerick; Limerick; Republic of Ireland; Zhang, Zhenjie [College of Chemistry, Nankai University; Tianjin; P. R. China; State Key Laboratory of Medicinal Chemical Biology; Nankai University

    2017-01-01

    A Zn-based porphyrin containing metal–organic material (porphMOM-1) was post-synthetically transformed into a Cu-based porphyrin-encapsulating metal–organic material (porph@HKUST-1-β).HKUST-1-βis a new supramolecular isomer ofHKUST-1.

  7. What Triggers Supramolecular Isomerism in Nonmolecular Solids ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 11. What Triggers ... interpret the phase diagram of a system. The structure-synthesis correlation discussed here provides chemical insight to evolve a synthetic protocol to interpret and predict the possibilityof supramolecular isomers in metal organic solids.

  8. Construction of diverse supramolecular assemblies of dimetal ...

    Indian Academy of Sciences (India)

    Construction of diverse supramolecular assemblies of dimetal subunits differing in coordinated water molecules via strong hydrogen bonding interactions: Synthesis, crystal structures and spectroscopic properties. Sadhika Khullar Sanjay K Mandal. Special issue on Chemical Crystallography Volume 126 Issue 5 September ...

  9. Supramolecular assembly based on a heteropolyanion: Synthesis ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 3. Supramolecular assembly based on a heteropolyanion: Synthesis and crystal structure of Na3(H2O)6[Al(OH)6Mo6O18] ⋅ 2H2O. Vaddypally Shivaiah Samar K Das. Volume 117 Issue 3 May 2005 pp 227-233 ...

  10. Three silver (I) supramolecular compounds constructed from ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 9. Three silver (I) supramolecular compounds constructed from pyridinium or methylimidazolium polycations: Synthesis, crystal structure and properties. Yao Li Wen Li Zhang Hai Juan Du Chao-Hai Wang Ya Bin Lu Yun-Yin Niu. Volume 127 Issue 9 ...

  11. Supramolecular Langmuir monolayers and multilayered vesicles of self-assembling DNA–lipid surface structures and their further implications in polyelectrolyte-based cell transfections

    Energy Technology Data Exchange (ETDEWEB)

    Demirsoy, Fatma Funda Kaya [Ankara University, The Central Laboratory of The Institute of Biotechnology (Turkey); Eruygur, Nuraniye [Gazi University, Department of Pharmacognosy, Faculty of Pharmacy (Turkey); Süleymanoğlu, Erhan, E-mail: erhans@mail.ru [Gazi University, Department of Pharmaceutical Chemistry, Faculty of Pharmacy (Turkey)

    2015-01-15

    The basic interfacial characteristics of DNA–lipid recognitions have been studied. The complex structures of individual unbound DNA molecules and their binary and ternary complexes with zwitterionic lipids and divalent cations were followed by employing lipid monolayers at the air–liquid interfaces, as well as by performing various microscopic, spectroscopic, and thermodynamic measurements with multilayered vesicles. The pressure-area isotherms depicted that Mg{sup 2+}-ions increase the surface pressure of lipid films and thus give rise to electrostatic and hydrophobic lipid–DNA interactions in terms of DNA adsorption, adhesion, and compaction. These features were further approached by using multilamellar vesicles with a mean diameter of 850 nm, where a metal ion-directed nucleic acid compaction and condensation effects were shown. The data obtained show the effectiveness of Langmuir monolayers and lipid multilayers in studying nucleic acid–lipid recognitions. The data provide with further details and support previous reports on mainly structural features of these recognitions. Biomolecular surface recognition events were presented in direct link with spectral and thermodynamic features of lipid vesicle–polynucleotide complex formations. The results serve to build a theoretical model considering the use of neutral lipids in lipoplex designs as a polyelectrolyte alternatives to the currently employed cytotoxic cationic liposomes. The supramolecular structures formed and their possible roles in interfacial electrostatic and hydrophobic mechanisms of endosomal escape in relevant cell transfection assays are particularly emphasized.

  12. Communication on the structure of biological networks

    Indian Academy of Sciences (India)

    Networks are widely used to represent interaction pattern among the components in complex systems. Structures of real networks from different domains may vary quite significantly. As there is an interplay between network architecture and dynamics, structure plays an important role in communication and spreading of ...

  13. Influence of network structure on rumor propagation

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Jie [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200062 (China); Liu Zonghua [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200062 (China); Department of Physics and Centre for Computational Science and Engineering, National University of Singapore, 117542-46 Singapore (Singapore)], E-mail: zonghualiu72@yahoo.com; Li Baowen [Department of Physics and Centre for Computational Science and Engineering, National University of Singapore, 117542-46 Singapore (Singapore); NUS Graduate School for Integrative Sciences and Engineering, Singapore 117597 (Singapore); Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200062 (China)

    2007-09-03

    Rumor propagation in complex networks is studied analytically and numerically by using the SIR model. Analytically, a mean-field theory is worked out by considering the influence of network topological structure and the unequal footings of neighbors of an infected node in propagating the rumor. It is found that the final infected density of population with degree k is {rho}(k)=1-exp(-{alpha}k), where {alpha} is a parameter related to network structure. The number of the total final infected nodes depends on the network topological structure and will decrease when the structure changes from random to scale-free network. Numerical simulations confirm the theoretical predictions.

  14. True Nature of Supply Network Communication Structure

    Directory of Open Access Journals (Sweden)

    Lokhman Hakim bin Osman

    2016-04-01

    Full Text Available Globalization of world economy has altered the definition of organizational structure. Global supply chain can no longer be viewed as an arm-length structure. It has become more complex. The complexity demands deeper research and understanding. This research analyzed a structure of supply network in an attempt to elucidate the true structure of the supply network. Using the quantitative Social Network Analysis methodology, findings of this study indicated that, the structure of the supply network differs depending on the types of network relations. An important implication of these findings would be a more focus resource management upon network relationship development that is based on firms’ positions in the different network structure. This research also contributes to the various strategies of effective and efficient supply chain management.

  15. Gold nanoparticle assemblies through Hydrogen-bonded supramolecular mediators

    NARCIS (Netherlands)

    Kinge, S.S.; Crego Calama, Mercedes; Reinhoudt, David

    2007-01-01

    The synthesis of spherical gold nanoparticle assemblies with multicomponent double rosette molecular boxes as mediators is presented. These nine-component hydrogen-bonded supramolecular structures held together by 36 hydrogen bonds induce gold nanoparticle assembly. The morphologies of the

  16. Global Electricity Trade Network: Structures and Implications

    Science.gov (United States)

    Ji, Ling; Jia, Xiaoping; Chiu, Anthony S. F.; Xu, Ming

    2016-01-01

    Nations increasingly trade electricity, and understanding the structure of the global power grid can help identify nations that are critical for its reliability. This study examines the global grid as a network with nations as nodes and international electricity trade as links. We analyze the structure of the global electricity trade network and find that the network consists of four sub-networks, and provide a detailed analysis of the largest network, Eurasia. Russia, China, Ukraine, and Azerbaijan have high betweenness measures in the Eurasian sub-network, indicating the degrees of centrality of the positions they hold. The analysis reveals that the Eurasian sub-network consists of seven communities based on the network structure. We find that the communities do not fully align with geographical proximity, and that the present international electricity trade in the Eurasian sub-network causes an approximately 11 million additional tons of CO2 emissions. PMID:27504825

  17. Global Electricity Trade Network: Structures and Implications.

    Science.gov (United States)

    Ji, Ling; Jia, Xiaoping; Chiu, Anthony S F; Xu, Ming

    2016-01-01

    Nations increasingly trade electricity, and understanding the structure of the global power grid can help identify nations that are critical for its reliability. This study examines the global grid as a network with nations as nodes and international electricity trade as links. We analyze the structure of the global electricity trade network and find that the network consists of four sub-networks, and provide a detailed analysis of the largest network, Eurasia. Russia, China, Ukraine, and Azerbaijan have high betweenness measures in the Eurasian sub-network, indicating the degrees of centrality of the positions they hold. The analysis reveals that the Eurasian sub-network consists of seven communities based on the network structure. We find that the communities do not fully align with geographical proximity, and that the present international electricity trade in the Eurasian sub-network causes an approximately 11 million additional tons of CO2 emissions.

  18. Supramolecular systems chemistry

    NARCIS (Netherlands)

    Mattia, Elio; Otto, Sijbren

    The field of supramolecular chemistry focuses on the non-covalent interactions between molecules that give rise to molecular recognition and self-assembly processes. Since most non-covalent interactions are relatively weak and form and break without significant activation barriers, many

  19. Singlet and triplet energy transfer dynamics in self-assembled axial porphyrin-anthracene complexes: towards supra-molecular structures for photon upconversion.

    Science.gov (United States)

    Gray, Victor; Küçüköz, Betül; Edhborg, Fredrik; Abrahamsson, Maria; Moth-Poulsen, Kasper; Albinsson, Bo

    2018-03-14

    Energy and electron transfer reactions are central to many different processes and research fields, from photosynthesis and solar energy harvesting to biological and medical applications. Herein we report a comprehensive study of the singlet and triplet energy transfer dynamics in porphyrin-anthracene coordination complexes. Seven newly synthesized pyridine functionalized anthracene ligands, five with various bridge lengths and two dendrimer structures containing three and seven anthracene units, were prepared. We found that triplet energy transfer from ruthenium octaethylporphyrin to an axially coordinated anthracene is possible, and is in some cases followed by back triplet energy transfer to the porphyrin. The triplet energy transfer follows an exponential distance dependence with an attenuation factor, β, of 0.64 Å -1 . Further, singlet energy transfer from anthracene to the ruthenium porphyrin appears to follow a R 6 Förster distance dependence. Porphyrin-anthracene complexes are also used as triplet sensitizers for triplet-triplet annihilation (TTA) based photon upconversion, demonstrating their potential for photophysical and photochemical applications. The triplet lifetime of the complex is extended by the anthracene ligands, resulting in a threefold increase in the upconversion efficiency, Φ UC to 4.5%, compared to the corresponding ruthenium porphyrin-pyridine complex. Based on the results herein we discuss the future design of supra-molecular structures for TTA upconversion.

  20. Blends of conjugated rigid-rod polymers: Novel supramolecular materials for electronics, optoelectronics and photonics

    Energy Technology Data Exchange (ETDEWEB)

    Jenekhe, S.A. [Univ. of Rochester, NY (United States)

    1996-12-31

    Selected examples of binary blends of conjugated polymers will be presented to illustrate the vast scope of their supramolecular structures and electronic, optical, nonlinear optical, and optoelectronic properties.

  1. Airline network structure in competitive market

    Directory of Open Access Journals (Sweden)

    Babić Danica D.

    2014-01-01

    Full Text Available Airline's network is the key element of its business strategy and selected network structure will not have influence only on the airline's costs but could gain some advantage in revenues, too. Network designing implies that an airline has to make decisions about markets that it will serve and how to serve those markets. Network choice raises the following questions for an airline: a what markets to serve, b how to serve selected markets, c what level of service to offer, d what are the benefits/cost of the that decisions and e what is the influence of the competition. We analyzed the existing airline business models and corresponding network structure. The paper highlights the relationship between the network structures and the airline business strategies. Using a simple model we examine the relationship between the network structure and service quality in deregulated market.

  2. Studies on the supramolecular shape memory polyurethane containing pyridine moieties

    Science.gov (United States)

    Shaojun, Chen

    Fabricating smart materials with supramolecular switch is an attractive research topic. In this study, supramolecular polyurethane networks containing pyridine moieties (PUPys) were synthesized from N,N-bis(2-hydroxylethyl)isonicotinamide (BINA), hexamethylene diisocyanate (HDI), 4, 4-diphenylmethane diisocyanate (MDI) and 1,4-butanediol (BDO). A series of studies were carried out to investigate the supramolecular structure, morphology and shape memory properties including of thermal-induced shape memory effect and moisture-sensitive shape memory effect. Results show that hydrogen-bonded supramolecular structure and phase separation morphology are formed in the PUPys. The glass transition temperature (Tg) of soft phase is controlled by the hydrogen bonding while the hard phase grows up from amorphous phase to crystalline phase as the BINA content increases. The addition of MDI-BDO promotes the formation of amorphous hard phase. PUPys have high shape fixity and high shape recovery with the recovery temperature of 45 °C-55 °C. To achieve satisfying shape recovery, 30wt% BINA contents are required. The addition of MDI-BDO improves the shape recovery force. In addition, PUPys have high moisture absorption which increases with the increase of temperature, relative humidity, BINA content as well as the decrease of MDI-BDO content. The final shape recovery decreases with the decrease of BINA content significantly and the strain recovery start time, strain recovery time, strain recovery end time and the time length are also short in the higher BINA content PUPys. Moreover, it is found that the low critical value of BINA unit for PUPys having moisture-sensitive SME is still 30wt%. The addition of MDI-BDO improves the moisture-sensitive shape recovery. Finally, it is proposed that the hydrogen bonding present in the pyridine ring serves as "switch" whereas the formed hard phase via hydrogen bonding present in the urethane groups acts as the physical netpoints for the both

  3. p-halo N4-phenyl substituted thiosemicarbazones: Crystal structure, supramolecular architecture, characterization and bio-assay of their Co(III) and Ni(II) complexes

    Science.gov (United States)

    Kotian, Avinash; Kumara, Karthik; Kamat, Vinayak; Naik, Krishna; Kokare, Dhoolesh G.; Nevrekar, Anupama; Lokanath, Neratur Krishnappagowda; Revankar, Vidyanand K.

    2018-03-01

    In the present work, three potential metal ion chelating ligands, p-halo N4-phenyl substituted thiosemicarbazones are synthesized and characterized. The molecular structure of all (E)-4-(4-halophenyl)-1-(3-hydroxyiminobutan-2-ylidene) thiosemicarbazones (halo = F/Cl/Br) are determined by single crystal X-ray diffraction method. All the molecules have crystallized in monoclinic crystal system with P21/n space group. The ligands show Csbnd H⋯S and Nsbnd H⋯S intermolecular interactions, which are responsible to form the supramolecular self-assemblies through R22(8), R22(12) and R22(14) ring motifs. Hirshfeld surface analysis is carried out to explore the intermolecular interactions. A series of Co(III) and Ni(II) mononuclear transition metal complexes derived from these ligands have been synthesized and characterized by various spectro-analytical methods. The metal to ligand stoichiometry has been found to be 1:2 in all the complexes. The synthesized compounds have been investigated for their in vitro antimicrobial potencies. The compounds are found to be more active than the standard used, in the case of E. coli and A. niger. Additionally, they are also screened for their in vitro antitubercular activity.

  4. Sensitive Dependence of Optimal Network Dynamics on Network Structure

    Directory of Open Access Journals (Sweden)

    Takashi Nishikawa

    2017-11-01

    Full Text Available The relation between network structure and dynamics is determinant for the behavior of complex systems in numerous domains. An important long-standing problem concerns the properties of the networks that optimize the dynamics with respect to a given performance measure. Here, we show that such optimization can lead to sensitive dependence of the dynamics on the structure of the network. Specifically, using diffusively coupled systems as examples, we demonstrate that the stability of a dynamical state can exhibit sensitivity to unweighted structural perturbations (i.e., link removals and node additions for undirected optimal networks and to weighted perturbations (i.e., small changes in link weights for directed optimal networks. As mechanisms underlying this sensitivity, we identify discontinuous transitions occurring in the complement of undirected optimal networks and the prevalence of eigenvector degeneracy in directed optimal networks. These findings establish a unified characterization of networks optimized for dynamical stability, which we illustrate using Turing instability in activator-inhibitor systems, synchronization in power-grid networks, network diffusion, and several other network processes. Our results suggest that the network structure of a complex system operating near an optimum can potentially be fine-tuned for a significantly enhanced stability compared to what one might expect from simple extrapolation. On the other hand, they also suggest constraints on how close to the optimum the system can be in practice. Finally, the results have potential implications for biophysical networks, which have evolved under the competing pressures of optimizing fitness while remaining robust against perturbations.

  5. Supramolecular polymers for organocatalysis in water.

    Science.gov (United States)

    Neumann, Laura N; Baker, Matthew B; Leenders, Christianus M A; Voets, Ilja K; Lafleur, René P M; Palmans, Anja R A; Meijer, E W

    2015-07-28

    A water-soluble benzene-1,3,5-tricarboxamide (BTA) derivative that self-assembles into one-dimensional, helical, supramolecular polymers is functionalised at the periphery with one L-proline moiety. In water, the BTA-derivative forms micrometre long supramolecular polymers, which are stabilised by hydrophobic interactions and directional hydrogen bonds. Furthermore, we co-assemble a catalytically inactive, but structurally similar, BTA with the L-proline functionalised BTA to create co-polymers. This allows us to assess how the density of the L-proline units along the supramolecular polymer affects its activity and selectivity. Both the supramolecular polymers and co-polymers show high activity and selectivity as catalysts for the aldol reaction in water when using p-nitrobenzaldehyde and cyclohexanone as the substrates for the aldol reaction. After optimisation of the reaction conditions, a consistent conversion of 92 ± 7%, deanti of 92 ± 3%, and eeanti of 97 ± 1% are obtained with a concentration of L-proline as low as 1 mol%.

  6. Learning and structure of neuronal networks

    Indian Academy of Sciences (India)

    structures, protein–protein interaction networks, social interactions, the Internet, and so on can be described by complex networks [1–5]. Recent developments in the understanding of complex networks has led to deeper insights about their origin and other properties [1–5]. One common realization that emerges from these ...

  7. Rheology of Supramolecular Polymers

    DEFF Research Database (Denmark)

    Shabbir, Aamir

    efficient processes or biomedical areas. Design and development of supramolecular polymers using ionic, hydrogen bonding or transition metal complexes with tailored properties requires deep understanding of dynamics both in linear and non-linear deformations. While linear rheology is important to understand...... the dynamics under equilibrium conditions, extensional rheology is relevant during the processing or in the usage of polymers utilizing supramolecular associations for example, acrylic based pressure sensitive adhesives are subjected to extensional deformations during the peeling where strain hardening......) hydrogen bonding polymers, and (b) ionic bonding polymers (hereafter termed as ionomers). We study linear and non-linear rheology fora model system of entangled pure poly(n-butyl acrylate), PnBA, homopolymer andfour poly(acrylic acid), PnBA-PAA, copolymers with varying AA side groups synthesizedvia...

  8. Exploring biological network structure with clustered random networks

    Directory of Open Access Journals (Sweden)

    Bansal Shweta

    2009-12-01

    Full Text Available Abstract Background Complex biological systems are often modeled as networks of interacting units. Networks of biochemical interactions among proteins, epidemiological contacts among hosts, and trophic interactions in ecosystems, to name a few, have provided useful insights into the dynamical processes that shape and traverse these systems. The degrees of nodes (numbers of interactions and the extent of clustering (the tendency for a set of three nodes to be interconnected are two of many well-studied network properties that can fundamentally shape a system. Disentangling the interdependent effects of the various network properties, however, can be difficult. Simple network models can help us quantify the structure of empirical networked systems and understand the impact of various topological properties on dynamics. Results Here we develop and implement a new Markov chain simulation algorithm to generate simple, connected random graphs that have a specified degree sequence and level of clustering, but are random in all other respects. The implementation of the algorithm (ClustRNet: Clustered Random Networks provides the generation of random graphs optimized according to a local or global, and relative or absolute measure of clustering. We compare our algorithm to other similar methods and show that ours more successfully produces desired network characteristics. Finding appropriate null models is crucial in bioinformatics research, and is often difficult, particularly for biological networks. As we demonstrate, the networks generated by ClustRNet can serve as random controls when investigating the impacts of complex network features beyond the byproduct of degree and clustering in empirical networks. Conclusion ClustRNet generates ensembles of graphs of specified edge structure and clustering. These graphs allow for systematic study of the impacts of connectivity and redundancies on network function and dynamics. This process is a key step in

  9. Applications of supramolecular chemistry

    CERN Document Server

    Schneider, Hans-Jörg

    2012-01-01

    ""The time is ripe for the present volume, which gathers thorough presentations of the numerous actually realized or potentially accessible applications of supramolecular chemistry by a number of the leading figures in the field. The variety of topics covered is witness to the diversity of the approaches and the areas of implementation…a broad and timely panorama of the field assembling an eminent roster of contributors.""-Jean-Marie Lehn, 1987 Noble Prize Winner in Chemistry

  10. Thermally bisignate supramolecular polymerization

    Science.gov (United States)

    Venkata Rao, Kotagiri; Miyajima, Daigo; Nihonyanagi, Atsuko; Aida, Takuzo

    2017-11-01

    One of the enticing characteristics of supramolecular polymers is their thermodynamic reversibility, which is attractive, in particular, for stimuli-responsive applications. These polymers usually disassemble upon heating, but here we report a supramolecular polymerization that occurs upon heating as well as cooling. This behaviour arises from the use of a metalloporphyrin-based tailored monomer bearing eight amide-containing side chains, which assembles into a highly thermostable one-dimensional polymer through π-stacking and multivalent hydrogen-bonding interactions, and a scavenger, 1-hexanol, in a dodecane-based solvent. At around 50 °C, the scavenger locks the monomer into a non-polymerizable form through competing hydrogen bonding. On cooling, the scavenger preferentially self-aggregates, unlocking the monomer for polymerization. Heating also results in unlocking the monomer for polymerization, by disrupting the dipole and hydrogen-bonding interactions with the scavenger. Analogous to 'upper and lower critical solution temperature phenomena' for covalently bonded polymers, such a thermally bisignate feature may lead to supramolecular polymers with tailored complex thermoresponsive properties.

  11. Edge direction and the structure of networks

    OpenAIRE

    Foster, Jacob G.; Foster, David V.; Grassberger, Peter; Paczuski, Maya

    2009-01-01

    Directed networks are ubiquitous and are necessary to represent complex systems with asymmetric interactions---from food webs to the World Wide Web. Despite the importance of edge direction for detecting local and community structure, it has been disregarded in studying a basic type of global diversity in networks: the tendency of nodes with similar numbers of edges to connect. This tendency, called assortativity, affects crucial structural and dynamic properties of real-world networks, such ...

  12. Light- and pH Switchable Supramolecular Nanoparticles through Electrostatic Self-Assembly

    Science.gov (United States)

    Groehn, Franziska; Willerich, Immanuel

    2011-03-01

    Supramolecular structures that can respond to external triggers are of high interest for example for nanotechnology or drug delivery. Recently we have introduced an approach to electrostatic self-assembly for the formation of supramolecular particles in solution: polyelectrolytes and multivalent stiff organic counterions build well-defined and stable nano-objects. In addition to electrostatics, secondary interactions between counterions such as pi-pi stacking directs the association. Aggregates with narrow size distribution and varying shape such as spheres, cylinders, vesicles and networks result. PH-responsive assemblies can be repeatedly switched ``on'' and ``off'' through pH. Furthermore, light is an elegant, non-invasive stimulus offering possibilities for new functional nanostructures. By electrostatic self-assembly, supramolecular particles can be built the size of which can be triggered by light. For example, assemblies of dendrimer macroions and divalent azobenzene counterions can respond to light with a size increase from 30 nm to 165 nm radius. Detailed characterization by static and dynamic light scattering, AFM, SANS and zeta-potential measurements as well as thermodynamic studies yield insight into driving forces and structural control in the self-assembly process.

  13. Learning Latent Structure in Complex Networks

    DEFF Research Database (Denmark)

    Mørup, Morten; Hansen, Lars Kai

    as in the previous Bayesian approaches and in addition allows learning of node specific link properties similar to that in the modularity objective. We employ a new relaxation method for efficient inference in these generative models that allows us to learn the behavior of very large networks. We compare the link...... prediction performance of the learning based approaches and other widely used link prediction approaches in 14 networks ranging from medium size to large networks with more than a million nodes. While link prediction is typically well above chance for all networks, we find that the learning based mixed......Latent structure in complex networks, e.g., in the form of community structure, can help understand network dynamics, identify heterogeneities in network properties, and predict ‘missing’ links. While most community detection algorithms are based on optimizing heuristic clustering objectives...

  14. Cross-linked structure of network evolution

    International Nuclear Information System (INIS)

    Bassett, Danielle S.; Wymbs, Nicholas F.; Grafton, Scott T.; Porter, Mason A.; Mucha, Peter J.

    2014-01-01

    We study the temporal co-variation of network co-evolution via the cross-link structure of networks, for which we take advantage of the formalism of hypergraphs to map cross-link structures back to network nodes. We investigate two sets of temporal network data in detail. In a network of coupled nonlinear oscillators, hyperedges that consist of network edges with temporally co-varying weights uncover the driving co-evolution patterns of edge weight dynamics both within and between oscillator communities. In the human brain, networks that represent temporal changes in brain activity during learning exhibit early co-evolution that then settles down with practice. Subsequent decreases in hyperedge size are consistent with emergence of an autonomous subgraph whose dynamics no longer depends on other parts of the network. Our results on real and synthetic networks give a poignant demonstration of the ability of cross-link structure to uncover unexpected co-evolution attributes in both real and synthetic dynamical systems. This, in turn, illustrates the utility of analyzing cross-links for investigating the structure of temporal networks

  15. Cross-linked structure of network evolution

    Energy Technology Data Exchange (ETDEWEB)

    Bassett, Danielle S., E-mail: dsb@seas.upenn.edu [Department of Bioengineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States); Department of Physics, University of California, Santa Barbara, California 93106 (United States); Sage Center for the Study of the Mind, University of California, Santa Barbara, California 93106 (United States); Wymbs, Nicholas F.; Grafton, Scott T. [Department of Psychology and UCSB Brain Imaging Center, University of California, Santa Barbara, California 93106 (United States); Porter, Mason A. [Oxford Centre for Industrial and Applied Mathematics, Mathematical Institute, University of Oxford, Oxford OX2 6GG (United Kingdom); CABDyN Complexity Centre, University of Oxford, Oxford, OX1 1HP (United Kingdom); Mucha, Peter J. [Carolina Center for Interdisciplinary Applied Mathematics, Department of Mathematics, University of North Carolina, Chapel Hill, North Carolina 27599 (United States); Department of Applied Physical Sciences, University of North Carolina, Chapel Hill, North Carolina 27599 (United States)

    2014-03-15

    We study the temporal co-variation of network co-evolution via the cross-link structure of networks, for which we take advantage of the formalism of hypergraphs to map cross-link structures back to network nodes. We investigate two sets of temporal network data in detail. In a network of coupled nonlinear oscillators, hyperedges that consist of network edges with temporally co-varying weights uncover the driving co-evolution patterns of edge weight dynamics both within and between oscillator communities. In the human brain, networks that represent temporal changes in brain activity during learning exhibit early co-evolution that then settles down with practice. Subsequent decreases in hyperedge size are consistent with emergence of an autonomous subgraph whose dynamics no longer depends on other parts of the network. Our results on real and synthetic networks give a poignant demonstration of the ability of cross-link structure to uncover unexpected co-evolution attributes in both real and synthetic dynamical systems. This, in turn, illustrates the utility of analyzing cross-links for investigating the structure of temporal networks.

  16. Network structure and travel time perception.

    Science.gov (United States)

    Parthasarathi, Pavithra; Levinson, David; Hochmair, Hartwig

    2013-01-01

    The purpose of this research is to test the systematic variation in the perception of travel time among travelers and relate the variation to the underlying street network structure. Travel survey data from the Twin Cities metropolitan area (which includes the cities of Minneapolis and St. Paul) is used for the analysis. Travelers are classified into two groups based on the ratio of perceived and estimated commute travel time. The measures of network structure are estimated using the street network along the identified commute route. T-test comparisons are conducted to identify statistically significant differences in estimated network measures between the two traveler groups. The combined effect of these estimated network measures on travel time is then analyzed using regression models. The results from the t-test and regression analyses confirm the influence of the underlying network structure on the perception of travel time.

  17. Neural Networks for protein Structure Prediction

    DEFF Research Database (Denmark)

    Bohr, Henrik

    1998-01-01

    This is a review about neural network applications in bioinformatics. Especially the applications to protein structure prediction, e.g. prediction of secondary structures, prediction of surface structure, fold class recognition and prediction of the 3-dimensional structure of protein backbones...

  18. A Social Network Model Exhibiting Tunable Overlapping Community Structure

    NARCIS (Netherlands)

    Liu, D.; Blenn, N.; Van Mieghem, P.F.A.

    2012-01-01

    Social networks, as well as many other real-world networks, exhibit overlapping community structure. In this paper, we present formulas which facilitate the computation for characterizing the overlapping community structure of networks. A hypergraph representation of networks with overlapping

  19. Information transfer in community structured multiplex networks

    Directory of Open Access Journals (Sweden)

    Albert eSolé Ribalta

    2015-08-01

    Full Text Available The study of complex networks that account for different types of interactions has become a subject of interest in the last few years, specially because its representational power in the description of users interactions in diverse online social platforms (Facebook, Twitter, Instagram, etc.. The mathematical description of these interacting networks has been coined under the name of multilayer networks, where each layer accounts for a type of interaction. It has been shown that diffusive processes on top of these networks present a phenomenology that cannot be explained by the naive superposition of single layer diffusive phenomena but require the whole structure of interconnected layers. Nevertheless, the description of diffusive phenomena on multilayer networks has obviated the fact that social networks have strong mesoscopic structure represented by different communities of individuals driven by common interests, or any other social aspect. In this work, we study the transfer of information in multilayer networks with community structure. The final goal is to understand and quantify, if the existence of well-defined community structure at the level of individual layers, together with the multilayer structure of the whole network, enhances or deteriorates the diffusion of packets of information.

  20. Information transfer in community structured multiplex networks

    Science.gov (United States)

    Solé Ribalta, Albert; Granell, Clara; Gómez, Sergio; Arenas, Alex

    2015-08-01

    The study of complex networks that account for different types of interactions has become a subject of interest in the last few years, specially because its representational power in the description of users interactions in diverse online social platforms (Facebook, Twitter, Instagram, etc.). The mathematical description of these interacting networks has been coined under the name of multilayer networks, where each layer accounts for a type of interaction. It has been shown that diffusive processes on top of these networks present a phenomenology that cannot be explained by the naive superposition of single layer diffusive phenomena but require the whole structure of interconnected layers. Nevertheless, the description of diffusive phenomena on multilayer networks has obviated the fact that social networks have strong mesoscopic structure represented by different communities of individuals driven by common interests, or any other social aspect. In this work, we study the transfer of information in multilayer networks with community structure. The final goal is to understand and quantify, if the existence of well-defined community structure at the level of individual layers, together with the multilayer structure of the whole network, enhances or deteriorates the diffusion of packets of information.

  1. Physics and engineering of peptide supramolecular nanostructures.

    Science.gov (United States)

    Handelman, Amir; Beker, Peter; Amdursky, Nadav; Rosenman, Gil

    2012-05-14

    The emerging "bottom-up" nanotechnology reveals a new field of bioinspired nanomaterials composed of chemically synthesized biomolecules. They are formed from elementary constituents in supramolecular structures by the use of a developed nature self-assembly mechanism. The focus of this perspective paper is on intrinsic fundamental physical properties of bioinspired peptide nanostructures and their small building units linked by weak noncovalent bonds. The observed exceptional optical properties indicate a phenomenon of quantum confinement in these supramolecular structures, which originates from nanoscale size of their elementary building blocks. The dimensionality of the confinement gives insight into intrinsic packing of peptide supramolecular nanomaterials. QC regions, revealed in bioinspired nanostructures, were found by us in amyloid fibrils formed from insulin protein. We describe ferroelectric and related properties found at the nanoscale based on original crystalline asymmetry of the nanoscale building blocks, packing these structures. In this context, we reveal a classic solid state physics phenomenon such as reconstructive phase transition observed in bioorganic peptide nanotubes. This irreversible phase transformation leads to drastic reshaping of their quantum structure from quantum dots to quantum wells, which is followed by variation of their space group symmetry from asymmetric to symmetric. We show that the supramolecular origin of these bioinspired nanomaterials provides them a unique chance to be disassembled into elementary building block peptide nanodots of 1-2 nm size possessing unique electronic, optical and ferroelectric properties. These multifunctional nanounits could lead to a new future step in nanotechnology and nanoscale advanced devices in the fields of nanophotonics, nanobiomedicine, nanobiopiezotronics, etc. This journal is © the Owner Societies 2012

  2. Synthesis, structural characterization, thermal analysis, and DFT calculation of a novel zinc (II)-trifluoro-β-diketonate 3D supramolecular nano organic-inorganic compound with 1,3,5-triazine derivative

    Energy Technology Data Exchange (ETDEWEB)

    Mirtamizdoust, Babak, E-mail: babakm.tamizdoust@gmail.com [Department of Chemistry, Yasouj University, Yasouj, 75918-74831 (Iran, Islamic Republic of); Department of Chemistry, Faculty of Science, University of Qom, PO Box 37185-359, Qom, Islamic Republic of Iran (Iran, Islamic Republic of); Ghaedi, Mehrorang [Department of Chemistry, Yasouj University, Yasouj, 75918-74831 (Iran, Islamic Republic of); Hanifehpour, Younes, E-mail: y_hanifehpour@yu.ac.kr [School of Mechanical Engineering, WCU Nano Research Center, Yeungnam University, Gyongsan, 712-749 (Korea, Republic of); Mague, Joel T. [Department of Chemistry, Tulane University, New Orleans (United States); Joo, Sang Woo, E-mail: swjoo1@gmail.com [School of Mechanical Engineering, WCU Nano Research Center, Yeungnam University, Gyongsan, 712-749 (Korea, Republic of)

    2016-10-01

    A sonochemical method was used to synthesize a novel nano-structure of a zinc(II) organic-inorganic compound [Zn(dapt){sub 2}(ttfa){sub 2}] (1) [dapt = 2,4-diamino-6-phenyl-1,3,5-triazine and ttfa = 2-thenoyltrifluoroacetonate]. The new nanostructure was characterized by scanning electron microscopy, X-ray powder diffraction, elemental analysis, and thermal analysis. The single-crystal X-ray structure shows that 1 is a discrete coordination compound. Strong intra- and intermolecular hydrogen bonds are observed in the structure with the latter forming chains of molecules running parallel to (110). The chains are further extended into a three-dimensional supramolecular structure by intermolecular C−F⋯π interactions between trifluoromethyl and triazine moieties. The coordination number of the zinc(II) ion is six (ZnN{sub 2}O{sub 4}), and the coordination sphere is tetragonally elongated octahedral. The structure of the title complex was optimized by DFT calculations. - Highlights: • A new zinc(II) 3D coordination supramolecular compound was synthesized. • Ultrasound synthesis of nano coordination compound have been reported. • The X-ray crystal structure of the compound is reported.

  3. Performance Analysis of Structured Overlay Networks

    OpenAIRE

    Binzenhöfer, Andreas

    2008-01-01

    Overlay networks establish logical connections between users on top of the physical network. While randomly connected overlay networks provide only a best effort service, a new generation of structured overlay systems based on Distributed Hash Tables (DHTs) was proposed by the research community. However, there is still a lack of understanding the performance of such DHTs. Additionally, those architectures are highly distributed and therefore appear as a black box to the operator. Yet an oper...

  4. Industrial entrepreneurial network: Structural and functional analysis

    Science.gov (United States)

    Medvedeva, M. A.; Davletbaev, R. H.; Berg, D. B.; Nazarova, J. J.; Parusheva, S. S.

    2016-12-01

    Structure and functioning of two model industrial entrepreneurial networks are investigated in the present paper. One of these networks is forming when implementing an integrated project and consists of eight agents, which interact with each other and external environment. The other one is obtained from the municipal economy and is based on the set of the 12 real business entities. Analysis of the networks is carried out on the basis of the matrix of mutual payments aggregated over the certain time period. The matrix is created by the methods of experimental economics. Social Network Analysis (SNA) methods and instruments were used in the present research. The set of basic structural characteristics was investigated: set of quantitative parameters such as density, diameter, clustering coefficient, different kinds of centrality, and etc. They were compared with the random Bernoulli graphs of the corresponding size and density. Discovered variations of random and entrepreneurial networks structure are explained by the peculiarities of agents functioning in production network. Separately, were identified the closed exchange circuits (cyclically closed contours of graph) forming an autopoietic (self-replicating) network pattern. The purpose of the functional analysis was to identify the contribution of the autopoietic network pattern in its gross product. It was found that the magnitude of this contribution is more than 20%. Such value allows using of the complementary currency in order to stimulate economic activity of network agents.

  5. The Structure of Online Consumer Communication Networks

    NARCIS (Netherlands)

    B.G.C. Dellaert (Benedict); M.J.W. Harmsen-van Hout (Marjolein); P.J.J. Herings (Jean-Jacques)

    2006-01-01

    textabstractIn this paper we study the structure of the bilateral communication links within Online Consumer Communication Networks (OCCNs), such as virtual communities. Compared to the offline world, consumers in online networks are highly flexible to choose their communication partners and little

  6. Communication on the structure of biological networks

    Indian Academy of Sciences (India)

    As there is an interplay between network architecture and dynamics, structure plays an important role in communication and spreading of information in a network. ... Department of Mathematics and Statistics, Indian Institute of Science Education and Research Kolkata, Mohanpur 741 246, India; Department of Biological ...

  7. Supramolecular polymers constructed from macrocycle-based host-guest molecular recognition motifs.

    Science.gov (United States)

    Dong, Shengyi; Zheng, Bo; Wang, Feng; Huang, Feihe

    2014-07-15

    CONSPECTUS: Supramolecular polymers, fabricated via the combination of supramolecular chemistry and polymer science, are polymeric arrays of repeating units held together by reversible, relatively weak noncovalent interactions. The introduction of noncovalent interactions, such as hydrogen bonding, aromatic stacking interactions, metal coordination, and host-guest interactions, endows supramolecular polymers with unique stimuli responsiveness and self-adjusting abilities. As a result, diverse monomer structures have been designed and synthesized to construct various types of supramolecular polymers. By changing the noncovalent interaction types, numbers, or chemical structures of functional groups in these monomers, supramolecular polymeric materials can be prepared with tailored chemical and physical properties. In recent years, the interest in supramolecular polymers has been extended from the preparation of intriguing topological structures to the discoveries of potential applications as functional materials. Compared with traditional polymers, supramolecular polymers show some advantages in the fabrication of reversible or responsive materials. The development of supramolecular polymers also offers a platform to construct complex and sophisticated materials with a bottom-up approach. Macrocylic hosts, including crown ethers, cyclodextrins, calixarenes, cucurbiturils, and pillararenes, are the most commonly used building blocks in the fabrication of host-guest interaction-based supramolecular polymers. With the introduction of complementary guest molecules, macrocylic hosts demonstrate selective and stimuli-responsive host-guest complexation behaviors. By elaborate molecular design, the resultant supramolecular polymers can exhibit diverse structures based on the self-selectivity of host-guest interactions. The introduction of reversible host-guest interactions can further endow these supramolecular polymers with interesting and fascinating chemical

  8. Structural correlations in bacterial metabolic networks

    Directory of Open Access Journals (Sweden)

    Lizana Ludvig

    2011-01-01

    Full Text Available Abstract Background Evolution of metabolism occurs through the acquisition and loss of genes whose products acts as enzymes in metabolic reactions, and from a presumably simple primordial metabolism the organisms living today have evolved complex and highly variable metabolisms. We have studied this phenomenon by comparing the metabolic networks of 134 bacterial species with known phylogenetic relationships, and by studying a neutral model of metabolic network evolution. Results We consider the 'union-network' of 134 bacterial metabolisms, and also the union of two smaller subsets of closely related species. Each reaction-node is tagged with the number of organisms it belongs to, which we denote organism degree (OD, a key concept in our study. Network analysis shows that common reactions are found at the centre of the network and that the average OD decreases as we move to the periphery. Nodes of the same OD are also more likely to be connected to each other compared to a random OD relabelling based on their occurrence in the real data. This trend persists up to a distance of around five reactions. A simple growth model of metabolic networks is used to investigate the biochemical constraints put on metabolic-network evolution. Despite this seemingly drastic simplification, a 'union-network' of a collection of unrelated model networks, free of any selective pressure, still exhibit similar structural features as their bacterial counterpart. Conclusions The OD distribution quantifies topological properties of the evolutionary history of bacterial metabolic networks, and lends additional support to the importance of horizontal gene transfer during bacterial metabolic evolution where new reactions are attached at the periphery of the network. The neutral model of metabolic network growth can reproduce the main features of real networks, but we observe that the real networks contain a smaller common core, while they are more similar at the periphery

  9. Structural correlations in bacterial metabolic networks.

    Science.gov (United States)

    Bernhardsson, Sebastian; Gerlee, Philip; Lizana, Ludvig

    2011-01-20

    Evolution of metabolism occurs through the acquisition and loss of genes whose products acts as enzymes in metabolic reactions, and from a presumably simple primordial metabolism the organisms living today have evolved complex and highly variable metabolisms. We have studied this phenomenon by comparing the metabolic networks of 134 bacterial species with known phylogenetic relationships, and by studying a neutral model of metabolic network evolution. We consider the 'union-network' of 134 bacterial metabolisms, and also the union of two smaller subsets of closely related species. Each reaction-node is tagged with the number of organisms it belongs to, which we denote organism degree (OD), a key concept in our study. Network analysis shows that common reactions are found at the centre of the network and that the average OD decreases as we move to the periphery. Nodes of the same OD are also more likely to be connected to each other compared to a random OD relabelling based on their occurrence in the real data. This trend persists up to a distance of around five reactions. A simple growth model of metabolic networks is used to investigate the biochemical constraints put on metabolic-network evolution. Despite this seemingly drastic simplification, a 'union-network' of a collection of unrelated model networks, free of any selective pressure, still exhibit similar structural features as their bacterial counterpart. The OD distribution quantifies topological properties of the evolutionary history of bacterial metabolic networks, and lends additional support to the importance of horizontal gene transfer during bacterial metabolic evolution where new reactions are attached at the periphery of the network. The neutral model of metabolic network growth can reproduce the main features of real networks, but we observe that the real networks contain a smaller common core, while they are more similar at the periphery of the network. This suggests that natural selection and

  10. Supramolecular Structure, Physical Properties, and Langmuir-Blodgett Film Formation of an Optically Active Liquid-Crystalline Phthalocyanine

    NARCIS (Netherlands)

    Nostrum, Cornelus F. van; Bosman, Anton W.; Gelinck, Gerwin H.; Schouten, Pieter G.; Warman, John M.; Devillers, Marinus A.C.; Meijerink, Andries; Picken, Stephen J.; Sohling, Ulrich; Schouten, Arend-Jan; Nolte, Roeland J.M.

    The structure and physical properties of optically active, metal-free 2,3,9,10,16,17,23,24-octa(S-3,7-dimethyloctoxy)phthalocyanine ((S)-Pc(8,2)) are reported and compared with those of the phthalocyanine with (R,S) side chains (mixture of 43 stereoisomers). Unlike the latter compound, (S)-Pc(8,2)

  11. Nonparametric inference of network structure and dynamics

    Science.gov (United States)

    Peixoto, Tiago P.

    The network structure of complex systems determine their function and serve as evidence for the evolutionary mechanisms that lie behind them. Despite considerable effort in recent years, it remains an open challenge to formulate general descriptions of the large-scale structure of network systems, and how to reliably extract such information from data. Although many approaches have been proposed, few methods attempt to gauge the statistical significance of the uncovered structures, and hence the majority cannot reliably separate actual structure from stochastic fluctuations. Due to the sheer size and high-dimensionality of many networks, this represents a major limitation that prevents meaningful interpretations of the results obtained with such nonstatistical methods. In this talk, I will show how these issues can be tackled in a principled and efficient fashion by formulating appropriate generative models of network structure that can have their parameters inferred from data. By employing a Bayesian description of such models, the inference can be performed in a nonparametric fashion, that does not require any a priori knowledge or ad hoc assumptions about the data. I will show how this approach can be used to perform model comparison, and how hierarchical models yield the most appropriate trade-off between model complexity and quality of fit based on the statistical evidence present in the data. I will also show how this general approach can be elegantly extended to networks with edge attributes, that are embedded in latent spaces, and that change in time. The latter is obtained via a fully dynamic generative network model, based on arbitrary-order Markov chains, that can also be inferred in a nonparametric fashion. Throughout the talk I will illustrate the application of the methods with many empirical networks such as the internet at the autonomous systems level, the global airport network, the network of actors and films, social networks, citations among

  12. Nuclear Structure and Decay Data (NSDD) network

    International Nuclear Information System (INIS)

    Pronyaev, V.G.

    2001-02-01

    This report provides a brief description of the Nuclear Structure and Decay Data (NSDD) Network in response to a request from the Advisory Group Meeting on ''Co-ordination of the International Network of Nuclear Structure and Decay Data Evaluators'' (IAEA, Vienna, 14-17 December 1998, report IAEA(NDS)-399 (1999)). This report supersedes the special issue of the Nuclear Data Newsletter No. 20 published in November 1994. (author)

  13. Structural Connectivity Networks of Transgender People

    OpenAIRE

    Hahn, Andreas; Kranz, Georg S.; Küblböck, Martin; Kaufmann, Ulrike; Ganger, Sebastian; Hummer, Allan; Seiger, Rene; Spies, Marie; Winkler, Dietmar; Kasper, Siegfried; Windischberger, Christian; Swaab, Dick F.; Lanzenberger, Rupert

    2014-01-01

    Although previous investigations of transsexual people have focused on regional brain alterations, evaluations on a network level, especially those structural in nature, are largely missing. Therefore, we investigated the structural connectome of 23 female-to-male (FtM) and 21 male-to-female (MtF) transgender patients before hormone therapy as compared with 25 female and 25 male healthy controls. Graph theoretical analysis of whole-brain probabilistic tractography networks (adjusted for diffe...

  14. Supramolecular analytical chemistry.

    Science.gov (United States)

    Anslyn, Eric V

    2007-02-02

    A large fraction of the field of supramolecular chemistry has focused in previous decades upon the study and use of synthetic receptors as a means of mimicking natural receptors. Recently, the demand for synthetic receptors is rapidly increasing within the analytical sciences. These classes of receptors are finding uses in simple indicator chemistry, cellular imaging, and enantiomeric excess analysis, while also being involved in various truly practical assays of bodily fluids. Moreover, one of the most promising areas for the use of synthetic receptors is in the arena of differential sensing. Although many synthetic receptors have been shown to yield exquisite selectivities, in general, this class of receptor suffers from cross-reactivities. Yet, cross-reactivity is an attribute that is crucial to the success of differential sensing schemes. Therefore, both selective and nonselective synthetic receptors are finding uses in analytical applications. Hence, a field of chemistry that herein is entitled "Supramolecular Analytical Chemistry" is emerging, and is predicted to undergo increasingly rapid growth in the near future.

  15. Edge direction and the structure of networks.

    Science.gov (United States)

    Foster, Jacob G; Foster, David V; Grassberger, Peter; Paczuski, Maya

    2010-06-15

    Directed networks are ubiquitous and are necessary to represent complex systems with asymmetric interactions--from food webs to the World Wide Web. Despite the importance of edge direction for detecting local and community structure, it has been disregarded in studying a basic type of global diversity in networks: the tendency of nodes with similar numbers of edges to connect. This tendency, called assortativity, affects crucial structural and dynamic properties of real-world networks, such as error tolerance or epidemic spreading. Here we demonstrate that edge direction has profound effects on assortativity. We define a set of four directed assortativity measures and assign statistical significance by comparison to randomized networks. We apply these measures to three network classes--online/social networks, food webs, and word-adjacency networks. Our measures (i) reveal patterns common to each class, (ii) separate networks that have been previously classified together, and (iii) expose limitations of several existing theoretical models. We reject the standard classification of directed networks as purely assortative or disassortative. Many display a class-specific mixture, likely reflecting functional or historical constraints, contingencies, and forces guiding the system's evolution.

  16. The Deep Structure of Organizational Online Networking

    DEFF Research Database (Denmark)

    Trier, Matthias; Richter, Alexander

    2015-01-01

    While research on organizational online networking recently increased significantly, most studies adopt quantitative research designs with a focus on the consequences of social network configurations. Very limited attention is paid to comprehensive theoretical conceptions of the complex phenomenon...... of organizational online networking. We address this gap by adopting a theoretical framework of the deep structure of organizational online networking with a focus on their emerging meaning for the employees. We apply and assess the framework in a qualitative case study of a large-scale implementation...... of a corporate social network site (SNS) in a global organization. We reveal organizational online networking as a multi-dimensional phenomenon with multiplex relationships that are unbalanced, primarily consist of weak ties and are subject to temporal change. Further, we identify discourse drivers...

  17. From helical supramolecular arrays to gel-forming networks: lattice restructuring and aggregation control in peptide-based sulfamides to integrate new functional attributes.

    Science.gov (United States)

    Raghava, Saripalli V; Srivastava, Bhartendu K; Ramshad, Kalluruttimmal; Antharjanam, Sudhadevi; Varghese, Babu; Muraleedharan, Kannoth M

    2018-03-02

    While supramolecular organisation is central to both crystallization and gelation, the latter is more complex considering its dynamic nature and multifactorial dependence. This makes the rational design of gelators an extremely difficult task. In this report, the assembly preference of a group of peptide-based sulfamides was modulated by making them part of an acid-amine two-component system to drive the tendency from crystallization to gelation. Here, the peptide core directed the assembly while the long-chain amines, introduced through salt-bridges, promoted layering and anisotropic development of primary aggregates. This proved to be very successful, leading to gelation of a number of solvents. Apart from this, it was possible to fine-tune their aggregation using an amphiphilic polymer like F-127 as an additive to get honey-comb-like 3D molecular architectures. These gels also proved to be excellent matrices for entrapping silver nanoparticles with superior emissive properties.

  18. Two new hydrogen bond-supported supramolecular compounds assembly from polyoxovanadate and organoamines

    International Nuclear Information System (INIS)

    Duan Weijie; Cui Xiaobing; Xu Yan; Xu Jiqing; Yu Haihui; Yi Zhihui; Cui Jiwen; Wang Tiegang

    2007-01-01

    Two novel organic-inorganic hybrid compounds based on organoamines and polyoxovanadates formulated as (H 2 dien) 4 [H 10 V 18 O 42 (PO 4 )](PO 4 ).2H 2 O (1) (dien=diethylenetriamine) and (Him) 8 [HV 18 O 42 (PO 4 )] (2) (im=imidazole) have been prepared under hydrothermal conditions by using different starting materials, and characterized by elemental analyses, IR, ESR, XPS, TGA and single-crystal X-ray diffraction analyses. Crystal data for compound 1: C 16 H 74 N 12 O 52 V 18 P 2 , Monoclinic, space group C2/c, a=23.9593(4) A, b=13.0098(2) A, c=20.1703(4) A, β=105.566(3) o , V=6056.6(19) A 3 , Z=4; for compound 2, C 24 H 41 N 16 O 46 V 18 P, Tetragonal, space group I4/mmm, a=13.5154(8) A, b=13.5154(8) A, c=19.1136 A, β=90 o , V=3491.4(3) A 3 , Z=2. Compound 1 consists of protonated diens together with polyoxovanadates [H 10 V 18 O 42 (PO 4 )] 5- . Compound 2 is composed of protonated ims and polyoxovanadates [HV 18 O 42 (PO 4 )] 8- . There are hydrogen-bonding interactions between polyoxovanadates and different organoamines in 1 and 2. Polyoxovanadates are linked through H 2 dien into a three-dimensional network via hydrogen bonds in 1, while polyoxovanadates are linked by Him into a two-dimensional layer network via hydrogen bonds in 2. The crystal packing patterns of the two compounds reveal various supramolecular frameworks. - Graphical abstract: Two new organic-inorganic hybrid compounds based on [V 18 O 42 (PO 4 )] building blocks have been hydrothermally synthesized. 1 is the first 3-D supramolecular network structure consisting of [V 18 O 42 (PO 4 )] unit, while 2 possesses 2-D layered supramolecular structure

  19. A novel asymmetric chair-like hydroxyl-bridged tetra-copper compound: Synthesis, supramolecular structure and magnetic property

    Science.gov (United States)

    Wang, Xiao-Feng; Du, Ke-Jie; Wang, Hong-Qing; Zhang, Xue-Li; Nie, Chang-Ming

    2017-06-01

    A new polynuclear Cu(II) compound, [Cu4(bpy)4(OH)4(H2O)(BTC)]NO3·8H2O (1), was prepared by self-assembly from the solution of copper(II) nitrate and two kinds of ligands, 2,2‧-bipyridine (bpy) and benzene-tricarboxylic acid (H3BTC). Single crystal structure analysis reveals that 1 features a rare asymmetric chair-like hydroxyl-bridged tetra-copper cluster: [Cu4(OH)4] core along with one H2O and one BTC3- occupied each terminal coordinated site. In addition, the magnetic property has been investigated.

  20. Generalized Double Ring Network Structures

    DEFF Research Database (Denmark)

    Pedersen, Jens Myrup; Patel, A.; Knudsen, Thomas Phillip

    2004-01-01

    ) structures. Results on the Generalized Petersen Graphs provide necessary and sufficient conditions for a N2R(p; q) structure to be node or edge symmetric, and a table free routing scheme always determining a shortest path between any pair of nodes is presented. Next, the performance in terms of average...

  1. Supramolecular patterns and Hirshfeld surface analysis in the crystal structure of bis(2-amino-4-methoxy-6-methylpyrimidinium isophthalate

    Directory of Open Access Journals (Sweden)

    Muthaiah Jeevaraj

    2017-10-01

    Full Text Available In the title molecular salt, 2C6H10N3O+·C8H4O42−, the N atom of each of the two 2-amino-4-methoxy-6-methylpyrimidine molecules lying between the amine and methyl groups has been protonated. The dihedral angles between the pyrimidine rings of the cations and the benzene ring of the succinate dianion are 5.04 (8 and 7.95 (8°. Each of the cations is linked to the anion through a pair of N—H...O(carboxylate hydrogen bonds, forming cyclic R22(8 ring motifs which are then linked through inversion-related N—H...O hydrogen bonds, giving a central R24(8 motif. Peripheral amine N—H...O hydrogen-bonding interactions on either side of the succinate anion, also through centrosymmetric R22(8 extensions, form one-dimensional ribbons extending along [211]. The crystal structure also features π–π stacking interactions between the aromatic rings of the pyrimidine cations [minimum ring centroid separation = 3.6337 (9 Å]. The intermolecular interactions were also investigated using Hirshfeld surface studies and two-dimensional fingerprint images.

  2. Synthesis, crystal structure, physicochemical properties of hydrogen bonded supramolecular assembly of N,N-diethylanilinium-3, 5-dinitrosalicylate crystal

    Science.gov (United States)

    Rajkumar, M.; Chandramohan, A.

    2017-12-01

    An organic salt, N,N-diethylanilinium 3,5-dinitrosalicylate was synthesized and single crystals grown by employing the slow solvent evaporation solution growth technique in methanol-acetone (1:1) mixture. The electronic transitions of the salt crystal were studied by UV-Visible spectrum. The optical transmittance window and lower wavelength cut-off of grown crystal have been identified by UV-Vis-NIR studies. The FT-IR spectrum was recorded to confirm the presence of various functional groups in the grown crystal. 1H and 13C NMR spectrum were recorded to establish the molecular structure of the title crystal. Single crystal X-ray diffraction data indicated that the crystal belongs to monoclinic crystal system with P21/n space group. The thermal stability of the crystal was established by TG/DTA studies. The mechanical properties of the grown crystal were studied by Vickers' microhardness technique. The dielectric studies indicated that the dielectric constant and dielectric loss decrease exponentially with frequency at different temperatures.

  3. How structure determines correlations in neuronal networks.

    Directory of Open Access Journals (Sweden)

    Volker Pernice

    2011-05-01

    Full Text Available Networks are becoming a ubiquitous metaphor for the understanding of complex biological systems, spanning the range between molecular signalling pathways, neural networks in the brain, and interacting species in a food web. In many models, we face an intricate interplay between the topology of the network and the dynamics of the system, which is generally very hard to disentangle. A dynamical feature that has been subject of intense research in various fields are correlations between the noisy activity of nodes in a network. We consider a class of systems, where discrete signals are sent along the links of the network. Such systems are of particular relevance in neuroscience, because they provide models for networks of neurons that use action potentials for communication. We study correlations in dynamic networks with arbitrary topology, assuming linear pulse coupling. With our novel approach, we are able to understand in detail how specific structural motifs affect pairwise correlations. Based on a power series decomposition of the covariance matrix, we describe the conditions under which very indirect interactions will have a pronounced effect on correlations and population dynamics. In random networks, we find that indirect interactions may lead to a broad distribution of activation levels with low average but highly variable correlations. This phenomenon is even more pronounced in networks with distance dependent connectivity. In contrast, networks with highly connected hubs or patchy connections often exhibit strong average correlations. Our results are particularly relevant in view of new experimental techniques that enable the parallel recording of spiking activity from a large number of neurons, an appropriate interpretation of which is hampered by the currently limited understanding of structure-dynamics relations in complex networks.

  4. Structural Connectivity Networks of Transgender People

    NARCIS (Netherlands)

    Hahn, Andreas; Kranz, Georg S; Küblböck, Martin; Kaufmann, Ulrike; Ganger, Sebastian; Hummer, Allan; Seiger, Rene; Spies, Marie; Winkler, Dietmar; Kasper, Siegfried; Windischberger, Christian; Swaab, Dick F; Lanzenberger, Rupert

    2015-01-01

    Although previous investigations of transsexual people have focused on regional brain alterations, evaluations on a network level, especially those structural in nature, are largely missing. Therefore, we investigated the structural connectome of 23 female-to-male (FtM) and 21 male-to-female (MtF)

  5. Network Structure, Collaborative Context, and Individual Creativity

    DEFF Research Database (Denmark)

    Soda, Giuseppe; Stea, Diego; Pedersen, Torben

    2017-01-01

    . Individuals embedded in closed networks acquire more knowledge and become more creative when the level of collaboration in their network is high. Brokers who arbitrage information across disconnected contacts acquire more knowledge and become more creative when collaboration is low. An analysis of employee......The debate on whether bonding or bridging ties are more beneficial for acquiring knowledge that is conducive to individual creativity has mostly overlooked the context in which such ties are formed. We challenge the widespread assumption that closed, heavily bonded networks imply a collaborative...... attitude on the part of the embedded actors and propose that the level of collaboration in a network can be independent from that network’s structural characteristics, such that it moderates the effects of closed and brokering network positions on the acquisition of knowledge that supports creativity...

  6. NAPS: Network Analysis of Protein Structures

    Science.gov (United States)

    Chakrabarty, Broto; Parekh, Nita

    2016-01-01

    Traditionally, protein structures have been analysed by the secondary structure architecture and fold arrangement. An alternative approach that has shown promise is modelling proteins as a network of non-covalent interactions between amino acid residues. The network representation of proteins provide a systems approach to topological analysis of complex three-dimensional structures irrespective of secondary structure and fold type and provide insights into structure-function relationship. We have developed a web server for network based analysis of protein structures, NAPS, that facilitates quantitative and qualitative (visual) analysis of residue–residue interactions in: single chains, protein complex, modelled protein structures and trajectories (e.g. from molecular dynamics simulations). The user can specify atom type for network construction, distance range (in Å) and minimal amino acid separation along the sequence. NAPS provides users selection of node(s) and its neighbourhood based on centrality measures, physicochemical properties of amino acids or cluster of well-connected residues (k-cliques) for further analysis. Visual analysis of interacting domains and protein chains, and shortest path lengths between pair of residues are additional features that aid in functional analysis. NAPS support various analyses and visualization views for identifying functional residues, provide insight into mechanisms of protein folding, domain-domain and protein–protein interactions for understanding communication within and between proteins. URL:http://bioinf.iiit.ac.in/NAPS/. PMID:27151201

  7. Robustness and modular structure in networks

    DEFF Research Database (Denmark)

    Bagrow, James P.; Lehmann, Sune; Ahn, Yong-Yeol

    2015-01-01

    -12]. Many complex systems, from power grids and the Internet to the brain and society [13-15], can be modeled using modular networks comprised of small, densely connected groups of nodes [16, 17]. These modules often overlap, with network elements belonging to multiple modules [18, 19]. Yet existing work...... on robustness has not considered the role of overlapping, modular structure. Here we study the robustness of these systems to the failure of elements. We show analytically and empirically that it is possible for the modules themselves to become uncoupled or non-overlapping well before the network disintegrates...

  8. Structure and growth of weighted networks

    Energy Technology Data Exchange (ETDEWEB)

    Riccaboni, Massimo [Department of Computer and Management Sciences, University of Trento, Trento (Italy); Schiavo, Stefano [Department of Economics, University of Trento, Trento (Italy)], E-mail: massimo.riccaboni@unitn.it, E-mail: stefano.schiavo@unitn.it

    2010-02-15

    We develop a simple theoretical framework for the evolution of weighted networks that is consistent with a number of stylized features of real-world data. In our framework, the Barabasi-Albert model of network evolution is extended by assuming that link weights evolve according to a geometric Brownian motion. Our model is verified by means of simulations and real-world trade data. We show that the model correctly predicts the intensity and growth distribution of links, the size-variance relationship of the growth of link weights, the relationship between the degree and strength of nodes, and the scale-free structure of the network.

  9. Bankruptcy Prediction with Interfirm Network Structure

    Science.gov (United States)

    Kamei, Hideto; Takayasu, Hideki; Kabashima, Yoshiyuki; Takayasu, Misako

    This study examines bankruptcy in terms of financial variables as well as interfirm network structure variables. We first binarize the variables by introducing a threshold and then select the appropriate set of variables that minimize the p-value in Fisher's exact test. Here, the financial variables related to borrowing and savings are strongly correlated with bankruptcy, but the variables of trade network and capital network, including chain bankruptcy effect, have weaker yet significant correlations. Finally, we perform a bankruptcy prediction with the selected variables and a second-order Ising model and confirm that the Ising model has relatively higher predictive power than the logit model.

  10. Community Structure in Online Collegiate Social Networks

    Science.gov (United States)

    Traud, Amanda; Kelsic, Eric; Mucha, Peter; Porter, Mason

    2009-03-01

    Online social networking sites have become increasingly popular with college students. The networks we studied are defined through ``friendships'' indicated by Facebook users from UNC, Oklahoma, Caltech, Georgetown, and Princeton. We apply the tools of network science to study the Facebook networks from these five different universities at a single point in time. We investigate each single-institution network's community structure, which we obtain through partitioning the graph using an eigenvector method. We use both graphical and quantitative tools, including pair-counting methods, which we interpret through statistical analysis and permutation tests to measure the correlations between the network communities and a set of characteristics given by each user (residence, class year, major, and high school). We also analyze the single gender subsets of these networks, and the impact of missing demographical data. Our study allows us to compare the online social networks for the five schools as well as infer differences in offline social interactions. At the schools studied, we were able to define which characteristics of the Facebook users correlate best with friendships.

  11. Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

    Science.gov (United States)

    Lehn, Jean-Marie

    2012-01-01

    Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

  12. Morphogenesis and Optoelectronic Properties of Supramolecular Assemblies of Chiral Perylene Diimides in a Binary Solvent System.

    Science.gov (United States)

    Shang, Xiaobo; Song, Inho; Ohtsu, Hiroyoshi; Tong, Jiaqi; Zhang, Haoke; Oh, Joon Hak

    2017-07-14

    Chiral supramolecular structures are attracting great attention due to their specific properties and high potential in chiral sensing and separation. Herein, supramolecular assembling behaviors of chiral perylene diimides have been systematically investigated in a mixed solution of tetrahydrofuran and water. They exhibit remarkably different morphologies and chiral aggregation behaviors depending on the mixing ratio of the solvents, i.e., the fraction of water. The morphogenesis and optoelectronic properties of chiral supramolecular structures have been thoroughly studied using a range of experimental and theoretical methods to investigate the morphological effects of chiral supramolecular assemblies on the electrical performances and photogenerated charge-carrier behaviors. In addition, chiral perylene diimides have been discriminated by combining vibrational circular dichroism with theoretical calculations, for the first time. The chiral supramolecular nanostructures developed herein strongly absorb visible spectral region and exhibit high photoresponsivity and detectivity, opening up new opportunities for practical applications in optoelectronics.

  13. Rumor propagation on networks with community structure

    Science.gov (United States)

    Zhang, Ruixia; Li, Deyu

    2017-10-01

    In this paper, based on growth and preferential attachment mechanism, we give a network generation model aiming at generating networks with community structure. There are three characteristics for the networks generated by the generation model. The first is that the community sizes can be nonuniform. The second is that there are bridge hubs in each community. The third is that the strength of community structure is adjustable. Next, we investigate rumor propagation behavior on the generated networks by performing Monte Carlo simulations to reveal the influence of bridge hubs, nonuniformity of community sizes and the strength of community structure on the dynamic behavior of the rumor propagation. We find that bridge hubs have outstanding performance in propagation speed and propagation size, and larger modularity can reduce rumor propagation. Furthermore, when the decay rate of rumor spreading β is large, the final density of the stiflers is larger if the rumor originates in larger community. Additionally, when on networks with different strengths of community structure, rumor propagation exhibits greater difference in the density of stiflers and in the peak prevalence if the decay rate β is larger.

  14. Structural health monitoring using wireless sensor networks

    Science.gov (United States)

    Sreevallabhan, K.; Nikhil Chand, B.; Ramasamy, Sudha

    2017-11-01

    Monitoring and analysing health of large structures like bridges, dams, buildings and heavy machinery is important for safety, economical, operational, making prior protective measures, and repair and maintenance point of view. In recent years there is growing demand for such larger structures which in turn make people focus more on safety. By using Microelectromechanical Systems (MEMS) Accelerometer we can perform Structural Health Monitoring by studying the dynamic response through measure of ambient vibrations and strong motion of such structures. By using Wireless Sensor Networks (WSN) we can embed these sensors in wireless networks which helps us to transmit data wirelessly thus we can measure the data wirelessly at any remote location. This in turn reduces heavy wiring which is a cost effective as well as time consuming process to lay those wires. In this paper we developed WSN based MEMS-accelerometer for Structural to test the results in the railway bridge near VIT University, Vellore campus.

  15. Structured neural networks for pattern recognition.

    Science.gov (United States)

    Murino, V

    1998-01-01

    This paper proposes a novel approach for the design of structures of neural networks for pattern recognition. The basic idea lies in subdividing the whole classification problem in smaller and simpler problems at different levels, each managed by appropriate components of a complex neural architecture. Three neural structures are presented and applied in a surveillance system aimed at monitoring a railway waiting room classifying potential dangerous situations. Each architecture is composed by nodes, which are actual multilayer perceptrons trained to discriminate between subsets of classes until a complete separation among the classes is achieved. This approach showed better performances with respect to a classical statistical classification procedures and to a single neural network.

  16. Supramolecular Nanoparticles for Molecular Diagnostics and Therapeutics

    Science.gov (United States)

    Chen, Kuan-Ju

    Over the past decades, significant efforts have been devoted to explore the use of various nanoparticle-based systems in the field of nanomedicine, including molecular imaging and therapy. Supramolecular synthetic approaches have attracted lots of attention due to their flexibility, convenience, and modularity for producing nanoparticles. In this dissertation, the developmental story of our size-controllable supramolecular nanoparticles (SNPs) will be discussed, as well as their use in specific biomedical applications. To achieve the self-assembly of SNPs, the well-characterized molecular recognition system (i.e., cyclodextrin/adamantane recognition) was employed. The resulting SNPs, which were assembled from three molecular building blocks, possess incredible stability in various physiological conditions, reversible size-controllability and dynamic disassembly that were exploited for various in vitro and in vivo applications. An advantage of using the supramolecular approach is that it enables the convenient incorporation of functional ligands onto SNP surface that confers functionality ( e.g., targeting, cell penetration) to SNPs. We utilized SNPs for molecular imaging such as magnetic resonance imaging (MRI) and positron emission tomography (PET) by introducing reporter systems (i.e., radio-isotopes, MR contrast agents, and fluorophores) into SNPs. On the other hand, the incorporation of various payloads, including drugs, genes and proteins, into SNPs showed improved delivery performance and enhanced therapeutic efficacy for these therapeutic agents. Leveraging the powers of (i) a combinatorial synthetic approach based on supramolecular assembly and (ii) a digital microreactor, a rapid developmental pathway was developed that is capable of screening SNP candidates for the ideal structural and functional properties that deliver optimal performance. Moreover, SNP-based theranostic delivery systems that combine reporter systems and therapeutic payloads into a

  17. Structurally robust control of complex networks

    Science.gov (United States)

    Nacher, Jose C.; Akutsu, Tatsuya

    2015-01-01

    Robust control theory has been successfully applied to numerous real-world problems using a small set of devices called controllers. However, the real systems represented by networks contain unreliable components and modern robust control engineering has not addressed the problem of structural changes on complex networks including scale-free topologies. Here, we introduce the concept of structurally robust control of complex networks and provide a concrete example using an algorithmic framework that is widely applied in engineering. The developed analytical tools, computer simulations, and real network analyses lead herein to the discovery that robust control can be achieved in scale-free networks with exactly the same order of controllers required in a standard nonrobust configuration by adjusting only the minimum degree. The presented methodology also addresses the probabilistic failure of links in real systems, such as neural synaptic unreliability in Caenorhabditis elegans, and suggests a new direction to pursue in studies of complex networks in which control theory has a role.

  18. Decentralized Networked Control of Building Structures

    Czech Academy of Sciences Publication Activity Database

    Bakule, Lubomír; Rehák, Branislav; Papík, Martin

    2016-01-01

    Roč. 31, č. 11 (2016), s. 871-886 ISSN 1093-9687 R&D Projects: GA ČR GA13-02149S Institutional support: RVO:67985556 Keywords : decentralized control * networked control * building structures Subject RIV: BC - Control Systems Theory Impact factor: 5.786, year: 2016

  19. Social Network Structures among Groundnut Farmers

    Science.gov (United States)

    Thuo, Mary; Bell, Alexandra A.; Bravo-Ureta, Boris E.; Okello, David K.; Okoko, Evelyn Nasambu; Kidula, Nelson L.; Deom, C. Michael; Puppala, Naveen

    2013-01-01

    Purpose: Groundnut farmers in East Africa have experienced declines in production despite research and extension efforts to increase productivity. This study examined how social network structures related to acquisition of information about new seed varieties and productivity among groundnut farmers in Uganda and Kenya.…

  20. Structures and Statistics of Citation Networks

    Science.gov (United States)

    2011-05-01

    assignment procedure ( QAP ) (14) and its regression counterpart MRQAP (15) have been used to detect structural significance and compare networks in...Correcting Codes. Hamming, R.W. 2, s.l. : Bell System Technical Journal, 1950, Vol. 29, pp. 147--160. 14. QAP Partialling as a Test of Spuriousness* 1

  1. Syntheses, Crystal Structures, Magnetic Behaviours, and Thermal Properties of Three Hydrogen-Bonding Networks Containing Dicyanamide and 4-Hydroxypyridine

    Directory of Open Access Journals (Sweden)

    Lingling Zheng

    2013-01-01

    Full Text Available Three new dicyanamide-bridged polymeric complexes of {[Mn(dca2(L2]·2H2O}n (1, {[Cd(dca2(L2]·2H2O}n (2, and {[Co(dca2(L2]2(L}n (3 (dca = dicyanamide, L = pyridinium-4-olate have been synthesized and structurally characterized. In the three compounds, the protons of hydroxyl groups of 4-hydroxypyridine transfer to pyridyl nitrogen atoms. Compounds 1 and 2 are isomorphous forming one-dimensional [M(dca2(L2]n chains where metals are connected by double dca anions. These one-dimensional chains are extended into two-dimensional layers through weak C–H⋯N hydrogen bonds. Further, these layers are assembled into a three-dimensional supramolecular network through N–H⋯O, O–H⋯O hydrogen bonds. Complex 3 is a coordination layer of (4, 4 topology with octahedral metal centers linked by four single μ1,5-bridges. These layers are interlocked by N–H⋯O, O–H⋯O hydrogen bonds from coordinated water molecules and free L molecules, which leads to a three-dimensional supramolecular architecture. The variable temperature magnetic susceptibilities measurement of compounds 1 and 3 shows the existence of weak antiferromagnetic interactions between the metal centers. The thermogravimetric analyses of the compounds 1–3 are also discussed.

  2. Modeling Insurgent Network Structure and Dynamics

    Science.gov (United States)

    Gabbay, Michael; Thirkill-Mackelprang, Ashley

    2010-03-01

    We present a methodology for mapping insurgent network structure based on their public rhetoric. Indicators of cooperative links between insurgent groups at both the leadership and rank-and-file levels are used, such as joint policy statements or joint operations claims. In addition, a targeting policy measure is constructed on the basis of insurgent targeting claims. Network diagrams which integrate these measures of insurgent cooperation and ideology are generated for different periods of the Iraqi and Afghan insurgencies. The network diagrams exhibit meaningful changes which track the evolution of the strategic environment faced by insurgent groups. Correlations between targeting policy and network structure indicate that insurgent targeting claims are aimed at establishing a group identity among the spectrum of rank-and-file insurgency supporters. A dynamical systems model of insurgent alliance formation and factionalism is presented which evolves the relationship between insurgent group dyads as a function of their ideological differences and their current relationships. The ability of the model to qualitatively and quantitatively capture insurgent network dynamics observed in the data is discussed.

  3. Information diffusion in structured online social networks

    Science.gov (United States)

    Li, Pei; Zhang, Yini; Qiao, Fengcai; Wang, Hui

    2015-05-01

    Nowadays, due to the word-of-mouth effect, online social networks have been considered to be efficient approaches to conduct viral marketing, which makes it of great importance to understand the diffusion dynamics in online social networks. However, most research on diffusion dynamics in epidemiology and existing social networks cannot be applied directly to characterize online social networks. In this paper, we propose models to characterize the information diffusion in structured online social networks with push-based forwarding mechanism. We introduce the term user influence to characterize the average number of times that messages are browsed which is incurred by a given type user generating a message, and study the diffusion threshold, above which the user influence of generating a message will approach infinity. We conduct simulations and provide the simulation results, which are consistent with the theoretical analysis results perfectly. These results are of use in understanding the diffusion dynamics in online social networks and also critical for advertisers in viral marketing who want to estimate the user influence before posting an advertisement.

  4. Fundamental structures of dynamic social networks.

    Science.gov (United States)

    Sekara, Vedran; Stopczynski, Arkadiusz; Lehmann, Sune

    2016-09-06

    Social systems are in a constant state of flux, with dynamics spanning from minute-by-minute changes to patterns present on the timescale of years. Accurate models of social dynamics are important for understanding the spreading of influence or diseases, formation of friendships, and the productivity of teams. Although there has been much progress on understanding complex networks over the past decade, little is known about the regularities governing the microdynamics of social networks. Here, we explore the dynamic social network of a densely-connected population of ∼1,000 individuals and their interactions in the network of real-world person-to-person proximity measured via Bluetooth, as well as their telecommunication networks, online social media contacts, geolocation, and demographic data. These high-resolution data allow us to observe social groups directly, rendering community detection unnecessary. Starting from 5-min time slices, we uncover dynamic social structures expressed on multiple timescales. On the hourly timescale, we find that gatherings are fluid, with members coming and going, but organized via a stable core of individuals. Each core represents a social context. Cores exhibit a pattern of recurring meetings across weeks and months, each with varying degrees of regularity. Taken together, these findings provide a powerful simplification of the social network, where cores represent fundamental structures expressed with strong temporal and spatial regularity. Using this framework, we explore the complex interplay between social and geospatial behavior, documenting how the formation of cores is preceded by coordination behavior in the communication networks and demonstrating that social behavior can be predicted with high precision.

  5. An examination of a reciprocal relationship between network governance and network structure

    DEFF Research Database (Denmark)

    Bergenholtz, Carsten; Goduscheit, René Chester

    2011-01-01

    In the present article, we examine the network structure and governance of inter-organisational innovation networks over time. Network governance refers to the issue of how to manage and coordinate the relational activities and processes in the network while research on network structure deals wi...

  6. An examination of a reciprocal relationship between network governance and network structure

    DEFF Research Database (Denmark)

    Bergenholtz, Carsten; Goduscheit, René Chester

    structural relations between the actors in the network. These streams of research do contain references to each other but mostly rely on a static conception of the relationship between network structure and the applied network governance. The paper is based on a primarily qualitative case study of a loosely...... coupled Danish inter-organisational innovation network. The proposition is that a reciprocal relation between network governance and network structure can be identified....

  7. A chiral Mn (IV) complex and its supramolecular assembly ...

    Indian Academy of Sciences (India)

    Singlecrystal X-ray analysis revealed that compound 1 crystallises in the monoclinic 21 space group with six mononuclear [MnIVL2] units in the asymmetric unit along with three solvent DMF molecules. In the crystal structure, each Mn(IV) complex, acting as the building unit, undergoes supramolecular linking through C-H ...

  8. Multi-functionalized side-chain supramolecular polymers: A methodology towards tunable functional materials

    Science.gov (United States)

    Nair, Kamlesh Prabhakaran

    Even as we see a significant growth in the field of supramolecular polymers in the last ten years, multi-functionalized systems have been scarcely studied. Noncovalent multi-functionalization provides unique advantages such as rapid materials optimization via reversible functionalization as well as for the tuning of materials properties by exploiting the differences in the nature of these reversible interactions. This thesis involves the design principles, synthesis & methodology of supramolecular side-chain multi-functionalized polymers. The combination of a functionally tolerant & controlled polymerization technique such as ROMP with multiple noncovalent interactions such as hydrogen bonding, metal coordination and ionic interactions has been successfully used to synthesize these polymers. Furthermore, the orthogonality between the above interactions in block/random copolymers has been studied in detail. It has been found that the studied interactions were orthogonal to each other. To validate the viability of this methodology using multiple orthogonal interactions towards materials design noncovalent crosslinking of polymers has been used as a potential application. Three classes of networks have been studied: complementary multiple hydrogen bonded networks, metal crosslinked networks, & multi-functionalized hydrogen bonded and metal coordinated networks. The first room temperature decrosslinking by exclusive complementary hydrogen bonded interactions has been successfully achieved. Furthermore network properties have been successfully tuned by varying the network micro-structure which in turn was tuned by the hydrogen bonding motifs used for inter-chain crosslinking. By combining two different noncovalent interactions used for inter-chain crosslinking, it was possible to make multi-functionalized materials whose properties could be controlled by varying the crosslinking strategy. Hence by employing multi-functionalization methodology, important materials

  9. Cyanuric acid and melamine on Au(111): Structure and energetics of hydrogen-bonded networks

    NARCIS (Netherlands)

    Xu, H.; Xu, Wei; Dong, Mingdong; Gersen, H.; Rauls, Eva; Vazquez Campos, M.S.; Vazquez-Campos, Socorro; Crego Calama, Mercedes; Reinhoudt, David; Stensgaard, Ivan; Laegsgaard, Erik; Linderoth, Trolle R.; Besenbacher, Flemming

    2007-01-01

    Expect the unexpected: The interaction between cyanuric acid (CA) and melamine (M) molecules is a key structural motif in supramolecular chemistry. The adsorption and coadsorption of M and CA on a Au(111) surface under ultrahigh vacuum (UHV) is investigated using STM with submolecular resolution. In

  10. Community structure in the phonological network

    Directory of Open Access Journals (Sweden)

    Cynthia S. Q. Siew

    2013-08-01

    Full Text Available Community structure, which refers to the presence of densely connected groups within a larger network, is a common feature of several real-world networks from a variety of domains such as the human brain, social networks of hunter-gatherers and business organizations, and the World Wide Web (Porter et al., 2009. Using a community detection technique known as the Louvain optimization method, 17 communities were extracted from the giant component of the phonological network described in Vitevitch (2008. Additional analyses comparing the lexical and phonological characteristics of words in these communities against words in randomly generated communities revealed several novel discoveries. Larger communities tend to consist of short, frequent words of high degree and low age of acquisition ratings, and smaller communities tend to consist of longer, less frequent words of low degree and high age of acquisition ratings. Real communities also contained fewer different phonological segments compared to random communities, although the number of occurrences of phonological segments found in real communities was much higher than that of the same phonological segments in random communities. Interestingly, the observation that relatively few biphones occur very frequently and a large number of biphones occur rarely within communities mirrors the pattern of the overall frequency of words in a language (Zipf, 1935. The present findings have important implications for understanding the dynamics of activation spread among words in the phonological network that are relevant to lexical processing, as well as understanding the mechanisms that underlie language acquisition and the evolution of language.

  11. Structure of the human chromosome interaction network.

    Directory of Open Access Journals (Sweden)

    Sergio Sarnataro

    Full Text Available New Hi-C technologies have revealed that chromosomes have a complex network of spatial contacts in the cell nucleus of higher organisms, whose organisation is only partially understood. Here, we investigate the structure of such a network in human GM12878 cells, to derive a large scale picture of nuclear architecture. We find that the intensity of intra-chromosomal interactions is power-law distributed. Inter-chromosomal interactions are two orders of magnitude weaker and exponentially distributed, yet they are not randomly arranged along the genomic sequence. Intra-chromosomal contacts broadly occur between epigenomically homologous regions, whereas inter-chromosomal contacts are especially associated with regions rich in highly expressed genes. Overall, genomic contacts in the nucleus appear to be structured as a network of networks where a set of strongly individual chromosomal units, as envisaged in the 'chromosomal territory' scenario derived from microscopy, interact with each other via on average weaker, yet far from random and functionally important interactions.

  12. Structure and mechanics of aegagropilae fiber network.

    Science.gov (United States)

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

    2017-05-02

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

  13. Hierarchical Neural Network Structures for Phoneme Recognition

    CERN Document Server

    Vasquez, Daniel; Minker, Wolfgang

    2013-01-01

    In this book, hierarchical structures based on neural networks are investigated for automatic speech recognition. These structures are evaluated on the phoneme recognition task where a  Hybrid Hidden Markov Model/Artificial Neural Network paradigm is used. The baseline hierarchical scheme consists of two levels each which is based on a Multilayered Perceptron. Additionally, the output of the first level serves as a second level input. The computational speed of the phoneme recognizer can be substantially increased by removing redundant information still contained at the first level output. Several techniques based on temporal and phonetic criteria have been investigated to remove this redundant information. The computational time could be reduced by 57% whilst keeping the system accuracy comparable to the baseline hierarchical approach.

  14. Characteristic imsets for learning Bayesian network structure

    Czech Academy of Sciences Publication Activity Database

    Hemmecke, R.; Lindner, S.; Studený, Milan

    2012-01-01

    Roč. 53, č. 9 (2012), s. 1336-1349 ISSN 0888-613X R&D Projects: GA MŠk(CZ) 1M0572; GA ČR GA201/08/0539 Institutional support: RVO:67985556 Keywords : learning Bayesian network structure * essential graph * standard imset * characteristic imset * LP relaxation of a polytope Subject RIV: BA - General Mathematics Impact factor: 1.729, year: 2012 http://library.utia.cas.cz/separaty/2012/MTR/studeny-0382596.pdf

  15. Two Zn and Hg bromide salts based on 1-ethyl-3-methyl imidazolium ionic liquid: Ionothermal synthesis, structures and supramolecular organization

    Directory of Open Access Journals (Sweden)

    Xiu-Cheng Zhang

    2012-12-01

    Full Text Available Two Zn(II and Hg(II bromide salts, [EMI]2[ZnBr4] (1 and [EMI][HgBr3] (2, have been synthesized under ionothermal conditions using 1-ethyl-3-methyl imidazolium bromide ([EMI]Br as solvents. 1 consists of tetrahedral anion [ZnBr4]2− and 2 consists of 1D double chain locating in the cavities surrounded by [EMI]+ cations. Both compounds exhibit 3D supramolecular architectures organized by the C-H•••Br hydrogen bondings and alkyl-alkyl interactions.DOI: http://dx.doi.org/10.4314/bcse.v26i3.9

  16. Structural Connectivity Networks of Transgender People

    Science.gov (United States)

    Hahn, Andreas; Kranz, Georg S.; Küblböck, Martin; Kaufmann, Ulrike; Ganger, Sebastian; Hummer, Allan; Seiger, Rene; Spies, Marie; Winkler, Dietmar; Kasper, Siegfried; Windischberger, Christian; Swaab, Dick F.; Lanzenberger, Rupert

    2015-01-01

    Although previous investigations of transsexual people have focused on regional brain alterations, evaluations on a network level, especially those structural in nature, are largely missing. Therefore, we investigated the structural connectome of 23 female-to-male (FtM) and 21 male-to-female (MtF) transgender patients before hormone therapy as compared with 25 female and 25 male healthy controls. Graph theoretical analysis of whole-brain probabilistic tractography networks (adjusted for differences in intracranial volume) showed decreased hemispheric connectivity ratios of subcortical/limbic areas for both transgender groups. Subsequent analysis revealed that this finding was driven by increased interhemispheric lobar connectivity weights (LCWs) in MtF transsexuals and decreased intrahemispheric LCWs in FtM patients. This was further reflected on a regional level, where the MtF group showed mostly increased local efficiencies and FtM patients decreased values. Importantly, these parameters separated each patient group from the remaining subjects for the majority of significant findings. This work complements previously established regional alterations with important findings of structural connectivity. Specifically, our data suggest that network parameters may reflect unique characteristics of transgender patients, whereas local physiological aspects have been shown to represent the transition from the biological sex to the actual gender identity. PMID:25217469

  17. Structural Connectivity Networks of Transgender People.

    Science.gov (United States)

    Hahn, Andreas; Kranz, Georg S; Küblböck, Martin; Kaufmann, Ulrike; Ganger, Sebastian; Hummer, Allan; Seiger, Rene; Spies, Marie; Winkler, Dietmar; Kasper, Siegfried; Windischberger, Christian; Swaab, Dick F; Lanzenberger, Rupert

    2015-10-01

    Although previous investigations of transsexual people have focused on regional brain alterations, evaluations on a network level, especially those structural in nature, are largely missing. Therefore, we investigated the structural connectome of 23 female-to-male (FtM) and 21 male-to-female (MtF) transgender patients before hormone therapy as compared with 25 female and 25 male healthy controls. Graph theoretical analysis of whole-brain probabilistic tractography networks (adjusted for differences in intracranial volume) showed decreased hemispheric connectivity ratios of subcortical/limbic areas for both transgender groups. Subsequent analysis revealed that this finding was driven by increased interhemispheric lobar connectivity weights (LCWs) in MtF transsexuals and decreased intrahemispheric LCWs in FtM patients. This was further reflected on a regional level, where the MtF group showed mostly increased local efficiencies and FtM patients decreased values. Importantly, these parameters separated each patient group from the remaining subjects for the majority of significant findings. This work complements previously established regional alterations with important findings of structural connectivity. Specifically, our data suggest that network parameters may reflect unique characteristics of transgender patients, whereas local physiological aspects have been shown to represent the transition from the biological sex to the actual gender identity. © The Author 2014. Published by Oxford University Press.

  18. Complex network perspective on structure and function of ...

    Indian Academy of Sciences (India)

    , uncovering complex network structure and function from these networks is becoming one of the most important topics in system biology. This work aims at studying the structure and function of Staphylococcus aureus (S. aureus) metabolic ...

  19. Supramolecular network through Nsbnd H…O, Osbnd H…O and Csbnd H…O hydrogen bonding interaction and density functional theory studies of 4-methylanilinium-3-carboxy-4-hydroxybenzenesulphonate crystal

    Science.gov (United States)

    Rajkumar, M.; Muthuraja, P.; Dhandapani, M.; Chandramohan, A.

    2018-02-01

    By utilizing the hydrogen bonding strategy, 4-methylanilinium-3-hydroxy-4-corboxy-benzenesulphonate (4MABS), an organic proton transfer molecular salt was synthesized and single crystals of it were successfully grown by slow solvent evaporation solution growth technique at ambient temperature. The 1H and 13C NMR spectra were recorded to establish the molecular structure of the title salt. The single crystal XRD analysis reveals that the title salt crystallizes in monoclinic crystal system with centrosymmetric space group, P21/n. Further, the title salt involves extensive intermolecular Nsbnd H…O, Osbnd H…O and Csbnd H…O as well as intramolecular Osbnd H…O hydrogen bonding interactions to construct supramolecular architecture. All quantum chemical calculations were performed at the level of density functional theory (DFT) with B3LYP functional using 6-311G (d,p) basis atomic set. The photoluminescence spectrum was recorded to explore the emission property of the title crystal. The presence of the various vibrational modes and functional groups in the synthesized salt was confirmed by FT-IR studies. The thermal behaviour of title crystal was established employing TG/DTA analyses. The mechanical properties of the grown crystal were determined by Vicker's microhardness studies. Dielectric measurements were carried out on the grown crystal at a different temperature to evaluate electrical properties.

  20. Measuring structural similarity in large online networks.

    Science.gov (United States)

    Shi, Yongren; Macy, Michael

    2016-09-01

    Structural similarity based on bipartite graphs can be used to detect meaningful communities, but the networks have been tiny compared to massive online networks. Scalability is important in applications involving tens of millions of individuals with highly skewed degree distributions. Simulation analysis holding underlying similarity constant shows that two widely used measures - Jaccard index and cosine similarity - are biased by the distribution of out-degree in web-scale networks. However, an alternative measure, the Standardized Co-incident Ratio (SCR), is unbiased. We apply SCR to members of Congress, musical artists, and professional sports teams to show how massive co-following on Twitter can be used to map meaningful affiliations among cultural entities, even in the absence of direct connections to one another. Our results show how structural similarity can be used to map cultural alignments and demonstrate the potential usefulness of social media data in the study of culture, politics, and organizations across the social and behavioral sciences. Copyright © 2016 Elsevier Inc. All rights reserved.

  1. Star-shaped tetrathiafulvalene oligomers towards the construction of conducting supramolecular assembly.

    Science.gov (United States)

    Iyoda, Masahiko; Hasegawa, Masashi

    2015-01-01

    The construction of redox-active supramolecular assemblies based on star-shaped and radially expanded tetrathiafulvalene (TTF) oligomers with divergent and extended conjugation is summarized. Star-shaped TTF oligomers easily self-aggregate with a nanophase separation to produce supramolecular structures, and their TTF units stack face-to-face to form columnar structures using the fastener effect. Based on redox-active self-organizing supramolecular structures, conducting nanoobjects are constructed by doping of TTF oligomers with oxidants after the formation of such nanostructures. Although radical cations derived from TTF oligomers strongly interact in solution to produce a mixed-valence dimer and π-dimer, it seems to be difficult to produce nanoobjects of radical cations different from those of neutral TTF oligomers. In some cases, however, radical cations form nanostructured fibers and rods by controlling the supramolecular assembly, oxidation states, and counter anions employed.

  2. Structure Learning in Power Distribution Networks

    Energy Technology Data Exchange (ETDEWEB)

    Deka, Deepjyoti [Univ. of Texas, Austin, TX (United States); Chertkov, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Backhaus, Scott N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-01-13

    Traditionally power distribution networks are either not observable or only partially observable. This complicates development and implementation of new smart grid technologies, such as these related to demand response, outage detection and management, and improved load-monitoring. Here, inspired by proliferation of the metering technology, we discuss statistical estimation problems in structurally loopy but operationally radial distribution grids consisting in learning operational layout of the network from measurements, e.g. voltage data, which are either already available or can be made available with a relatively minor investment. Our newly suggested algorithms apply to a wide range of realistic scenarios. The algorithms are also computationally efficient – polynomial in time – which is proven theoretically and illustrated computationally on a number of test cases. The technique developed can be applied to detect line failures in real time as well as to understand the scope of possible adversarial attacks on the grid.

  3. Single Molecule Force Spectroscopy of self complementary hydrogen-bonded supramolecular systems: dimers, polymers and solvent effects

    NARCIS (Netherlands)

    Embrechts, A.

    2011-01-01

    The work described in this Thesis aimed at a better understanding of the structure-property relationships of supramolecular assemblies with a specific focus on hydrogen-bond dimers and polymers. The hydrogen-bond strength of (supra)molecular complexes in different solvents is usually determined by

  4. The network structure of human personality according to the NEO-PI-R: matching network community structure to factor structure.

    Directory of Open Access Journals (Sweden)

    Rutger Goekoop

    Full Text Available INTRODUCTION: Human personality is described preferentially in terms of factors (dimensions found using factor analysis. An alternative and highly related method is network analysis, which may have several advantages over factor analytic methods. AIM: To directly compare the ability of network community detection (NCD and principal component factor analysis (PCA to examine modularity in multidimensional datasets such as the neuroticism-extraversion-openness personality inventory revised (NEO-PI-R. METHODS: 434 healthy subjects were tested on the NEO-PI-R. PCA was performed to extract factor structures (FS of the current dataset using both item scores and facet scores. Correlational network graphs were constructed from univariate correlation matrices of interactions between both items and facets. These networks were pruned in a link-by-link fashion while calculating the network community structure (NCS of each resulting network using the Wakita Tsurumi clustering algorithm. NCSs were matched against FS and networks of best matches were kept for further analysis. RESULTS: At facet level, NCS showed a best match (96.2% with a 'confirmatory' 5-FS. At item level, NCS showed a best match (80% with the standard 5-FS and involved a total of 6 network clusters. Lesser matches were found with 'confirmatory' 5-FS and 'exploratory' 6-FS of the current dataset. Network analysis did not identify facets as a separate level of organization in between items and clusters. A small-world network structure was found in both item- and facet level networks. CONCLUSION: We present the first optimized network graph of personality traits according to the NEO-PI-R: a 'Personality Web'. Such a web may represent the possible routes that subjects can take during personality development. NCD outperforms PCA by producing plausible modularity at item level in non-standard datasets, and can identify the key roles of individual items and clusters in the network.

  5. Structural and functional brain networks: from connections to cognition.

    Science.gov (United States)

    Park, Hae-Jeong; Friston, Karl

    2013-11-01

    How rich functionality emerges from the invariant structural architecture of the brain remains a major mystery in neuroscience. Recent applications of network theory and theoretical neuroscience to large-scale brain networks have started to dissolve this mystery. Network analyses suggest that hierarchical modular brain networks are particularly suited to facilitate local (segregated) neuronal operations and the global integration of segregated functions. Although functional networks are constrained by structural connections, context-sensitive integration during cognition tasks necessarily entails a divergence between structural and functional networks. This degenerate (many-to-one) function-structure mapping is crucial for understanding the nature of brain networks. The emergence of dynamic functional networks from static structural connections calls for a formal (computational) approach to neuronal information processing that may resolve this dialectic between structure and function.

  6. Biological and mechanical properties of novel composites based on supramolecular polycaprolactone and functionalized hydroxyapatite.

    Science.gov (United States)

    Shokrollahi, Parvin; Mirzadeh, Hamid; Scherman, Oren A; Huck, Wilhelm T S

    2010-10-01

    Supramolecular polymers based on quadruple hydrogen-bonding ureido-pyrimidinone (UPy) moieties hold promise as dynamic/stimuli-responsive materials in applications such as tissue engineering. Here, a new class of materials is introduced: supramolecular polymer composites. We show that despite the highly ordered structure and tacticity-dependent nature of hydrogen-bonded supramolecular polymers, the bioactivity of these polymers can be tuned through composite preparation with bioceramics. These novel supramolecular composites combine the superior processability of supramolecular polymers with the excellent bioactivity and mechanical characteristics of bioceramics. In particular, the bioactive composites prepared from supramolecular polycaprolactone and UPy-grafted hydroxyapatite (HApUPy) are described that can be easily formed into microporous biomaterials. The compression moduli increased about 40 and 90% upon composite preparation with HAp and HApUPy, respectively, as an indication to improved mechanical properties. These new materials show excellent potential as microporous composite scaffolds for the adhesion and proliferation of rat mesenchymal stem cells (rMSCs) as a first step toward bone regeneration studies; rMSCs proliferate about 2 and 2.7 times faster on the conventional composite with HAp and the supramolecular composite with (HApUPy) than on the neat PCL1250(UPy)(2). Copyright 2010 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2010.

  7. Supramolecular chemistry-general principles and selected examples from anion recognition and metallosupramolecular chemistry.

    Science.gov (United States)

    Albrecht, Markus

    2007-12-01

    This review gives an introduction into supramolecular chemistry describing in the first part general principles, focusing on terms like noncovalent interaction, molecular recognition, self-assembly, and supramolecular function. In the second part those will be illustrated by simple examples from our laboratories. Supramolecular chemistry is the science that bridges the gap between the world of molecules and nanotechnology. In supramolecular chemistry noncovalent interactions occur between molecular building blocks, which by molecular recognition and self-assembly form (functional) supramolecular entities. It is also termed the "chemistry of the noncovalent bond." Molecular recognition is based on geometrical complementarity based on the "key-and-lock" principle with nonshape-dependent effects, e.g., solvatization, being also highly influential. Self-assembly leads to the formation of well-defined aggregates. Hereby the overall structure of the target ensemble is controlled by the symmetry features of the certain building blocks. Finally, the aggregates can possess special properties or supramolecular functions, which are only found in the ensemble but not in the participating molecules. This review gives an introduction on supramolecular chemistry and illustrates the fundamental principles by recent examples from our group.

  8. An examination of a reciprocal relationship between network governance and network structure

    DEFF Research Database (Denmark)

    Bergenholtz, Carsten; Goduscheit, René Chester

    2011-01-01

    with the overall structural relations between the actors in the network. These streams of research do contain references to each other but they mainly rely on a static conception of the relationship between network structure and the applied network governance. Based on a case study of a loosely coupled Danish...... inter-organisational innovation network, the proposition is that a reciprocal relationship between network governance and network structure can be identified. Such a reciprocal relationship involves theoretical and practical implications for how to govern an inter-organisational network....

  9. Information diversity in structure and dynamics of simulated neuronal networks.

    Science.gov (United States)

    Mäki-Marttunen, Tuomo; Aćimović, Jugoslava; Nykter, Matti; Kesseli, Juha; Ruohonen, Keijo; Yli-Harja, Olli; Linne, Marja-Leena

    2011-01-01

    Neuronal networks exhibit a wide diversity of structures, which contributes to the diversity of the dynamics therein. The presented work applies an information theoretic framework to simultaneously analyze structure and dynamics in neuronal networks. Information diversity within the structure and dynamics of a neuronal network is studied using the normalized compression distance. To describe the structure, a scheme for generating distance-dependent networks with identical in-degree distribution but variable strength of dependence on distance is presented. The resulting network structure classes possess differing path length and clustering coefficient distributions. In parallel, comparable realistic neuronal networks are generated with NETMORPH simulator and similar analysis is done on them. To describe the dynamics, network spike trains are simulated using different network structures and their bursting behaviors are analyzed. For the simulation of the network activity the Izhikevich model of spiking neurons is used together with the Tsodyks model of dynamical synapses. We show that the structure of the simulated neuronal networks affects the spontaneous bursting activity when measured with bursting frequency and a set of intraburst measures: the more locally connected networks produce more and longer bursts than the more random networks. The information diversity of the structure of a network is greatest in the most locally connected networks, smallest in random networks, and somewhere in between in the networks between order and disorder. As for the dynamics, the most locally connected networks and some of the in-between networks produce the most complex intraburst spike trains. The same result also holds for sparser of the two considered network densities in the case of full spike trains.

  10. Network nestedness as generalized core-periphery structures

    OpenAIRE

    Lee, Sang Hoon

    2016-01-01

    The concept of nestedness, in particular for ecological and economical networks, has been introduced as a structural characteristic of real interacting systems. We suggest that the nestedness is in fact another way to express a mesoscale network property called the core-periphery structure. With real ecological mutualistic networks and synthetic model networks, we reveal the strong correlation between the nestedness and core-periphery-ness (likeness to the core-periphery structure), by defini...

  11. Disentangling bipartite and core-periphery structure in financial networks

    OpenAIRE

    Barucca, Paolo; Lillo, Fabrizio

    2015-01-01

    A growing number of systems are represented as networks whose architecture conveys significant information and determines many of their properties. Examples of network architecture include modular, bipartite, and core-periphery structures. However inferring the network structure is a non trivial task and can depend sometimes on the chosen null model. Here we propose a method for classifying network structures and ranking its nodes in a statistically well-grounded fashion. The method is based ...

  12. Identification of Non-Linear Structures using Recurrent Neural Networks

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Nielsen, Søren R. K.; Hansen, H. I.

    Two different partially recurrent neural networks structured as Multi Layer Perceptrons (MLP) are investigated for time domain identification of a non-linear structure.......Two different partially recurrent neural networks structured as Multi Layer Perceptrons (MLP) are investigated for time domain identification of a non-linear structure....

  13. Identification of Non-Linear Structures using Recurrent Neural Networks

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Nielsen, Søren R. K.; Hansen, H. I.

    1995-01-01

    Two different partially recurrent neural networks structured as Multi Layer Perceptrons (MLP) are investigated for time domain identification of a non-linear structure.......Two different partially recurrent neural networks structured as Multi Layer Perceptrons (MLP) are investigated for time domain identification of a non-linear structure....

  14. Supramolecular Assembly of Complementary Cyanine Salt J-Aggregates

    KAUST Repository

    Li, Zhong’an

    2015-09-09

    An understanding of structure–property relationships in cyanine dyes is critical for their design and application. Anionic and cationic cyanines can be organized into complementary cyanine salts, offering potential building blocks to modulate their intra/intermolecular interactions in the solid state. Here, we demonstrate how the structures of these complementary salts can be tuned to achieve highly ordered J-type supramolecular aggregate structures of heptamethine dyes in crystalline solids.

  15. Programming supramolecular biohybrids as precision therapeutics.

    Science.gov (United States)

    Ng, David Yuen Wah; Wu, Yuzhou; Kuan, Seah Ling; Weil, Tanja

    2014-12-16

    CONSPECTUS: Chemical programming of macromolecular structures to instill a set of defined chemical properties designed to behave in a sequential and precise manner is a characteristic vision for creating next generation nanomaterials. In this context, biopolymers such as proteins and nucleic acids provide an attractive platform for the integration of complex chemical design due to their sequence specificity and geometric definition, which allows accurate translation of chemical functionalities to biological activity. Coupled with the advent of amino acid specific modification techniques, "programmable" areas of a protein chain become exclusively available for any synthetic customization. We envision that chemically reprogrammed hybrid proteins will bridge the vital link to overcome the limitations of synthetic and biological materials, providing a unique strategy for tailoring precision therapeutics. In this Account, we present our work toward the chemical design of protein- derived hybrid polymers and their supramolecular responsiveness, while summarizing their impact and the advancement in biomedicine. Proteins, in their native form, represent the central framework of all biological processes and are an unrivaled class of macromolecular drugs with immense specificity. Nonetheless, the route of administration of protein therapeutics is often vastly different from Nature's biosynthesis. Therefore, it is imperative to chemically reprogram these biopolymers to direct their entry and activity toward the designated target. As a consequence of the innate structural regularity of proteins, we show that supramolecular interactions facilitated by stimulus responsive chemistry can be intricately designed as a powerful tool to customize their functions, stability, activity profiles, and transportation capabilities. From another perspective, a protein in its denatured, unfolded form serves as a monodispersed, biodegradable polymer scaffold decorated with functional side

  16. Towards structural controllability of local-world networks

    International Nuclear Information System (INIS)

    Sun, Shiwen; Ma, Yilin; Wu, Yafang; Wang, Li; Xia, Chengyi

    2016-01-01

    Controlling complex networks is of vital importance in science and engineering. Meanwhile, local-world effect is an important ingredient which should be taken into consideration in the complete description of real-world complex systems. In this letter, structural controllability of a class of local-world networks is investigated. Through extensive numerical simulations, firstly, effects of local world size M and network size N on structural controllability are examined. For local-world networks with sparse topological configuration, compared to network size, local-world size can induce stronger influence on controllability, however, for dense networks, controllability is greatly affected by network size and local-world effect can be neglected. Secondly, relationships between controllability and topological properties are analyzed. Lastly, the robustness of local-world networks under targeted attacks regarding structural controllability is discussed. These results can help to deepen the understanding of structural complexity and connectivity patterns of complex systems. - Highlights: • Structural controllability of a class of local-world networks is investigated. • For sparse local-world networks, compared to network size, local-world size can bring stronger influence on controllability. • For dense networks, controllability is greatly affected by network size and the effect of local-world size can be neglected. • Structural controllability against targeted node attacks is discussed.

  17. Towards structural controllability of local-world networks

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Shiwen, E-mail: sunsw80@126.com [Tianjin Key Laboratory of Intelligence Computing and Novel Software Technology, Tianjin University of Technology, Tianjin 300384 (China); Key Laboratory of Computer Vision and System (Tianjin University of Technology), Ministry of Education, Tianjin 300384 (China); Ma, Yilin; Wu, Yafang; Wang, Li; Xia, Chengyi [Tianjin Key Laboratory of Intelligence Computing and Novel Software Technology, Tianjin University of Technology, Tianjin 300384 (China); Key Laboratory of Computer Vision and System (Tianjin University of Technology), Ministry of Education, Tianjin 300384 (China)

    2016-05-20

    Controlling complex networks is of vital importance in science and engineering. Meanwhile, local-world effect is an important ingredient which should be taken into consideration in the complete description of real-world complex systems. In this letter, structural controllability of a class of local-world networks is investigated. Through extensive numerical simulations, firstly, effects of local world size M and network size N on structural controllability are examined. For local-world networks with sparse topological configuration, compared to network size, local-world size can induce stronger influence on controllability, however, for dense networks, controllability is greatly affected by network size and local-world effect can be neglected. Secondly, relationships between controllability and topological properties are analyzed. Lastly, the robustness of local-world networks under targeted attacks regarding structural controllability is discussed. These results can help to deepen the understanding of structural complexity and connectivity patterns of complex systems. - Highlights: • Structural controllability of a class of local-world networks is investigated. • For sparse local-world networks, compared to network size, local-world size can bring stronger influence on controllability. • For dense networks, controllability is greatly affected by network size and the effect of local-world size can be neglected. • Structural controllability against targeted node attacks is discussed.

  18. Phase synchronization on small-world networks with community structure

    International Nuclear Information System (INIS)

    Xiao-Hua, Wang; Li-Cheng, Jiao; Jian-She, Wu

    2010-01-01

    In this paper, we propose a simple model that can generate small-world network with community structure. The network is introduced as a tunable community organization with parameter r, which is directly measured by the ratio of inter- to intra-community connectivity, and a smaller r corresponds to a stronger community structure. The structure properties, including the degree distribution, clustering, the communication efficiency and modularity are also analysed for the network. In addition, by using the Kuramoto model, we investigated the phase synchronization on this network, and found that increasing the fuzziness of community structure will markedly enhance the network synchronizability; however, in an abnormal region (r ≤ 0.001), the network has even worse synchronizability than the case of isolated communities (r = 0). Furthermore, this network exhibits a remarkable synchronization behaviour in topological scales: the oscillators of high densely interconnected communities synchronize more easily, and more rapidly than the whole network. (general)

  19. Social inheritance can explain the structure of animal social networks

    Science.gov (United States)

    Ilany, Amiyaal; Akçay, Erol

    2016-01-01

    The social network structure of animal populations has major implications for survival, reproductive success, sexual selection and pathogen transmission of individuals. But as of yet, no general theory of social network structure exists that can explain the diversity of social networks observed in nature, and serve as a null model for detecting species and population-specific factors. Here we propose a simple and generally applicable model of social network structure. We consider the emergence of network structure as a result of social inheritance, in which newborns are likely to bond with maternal contacts, and via forming bonds randomly. We compare model output with data from several species, showing that it can generate networks with properties such as those observed in real social systems. Our model demonstrates that important observed properties of social networks, including heritability of network position or assortative associations, can be understood as consequences of social inheritance. PMID:27352101

  20. PROSPECTS OF REGIONAL NETWORK STRUCTURES IN THE SOUTHERN FEDERAL DISTRICT

    Directory of Open Access Journals (Sweden)

    I. V. Morozov

    2014-01-01

    Full Text Available The article reveals the possibility of the Southern Federal District to form regional network structures. The prospects for the formation of networks in the region in relation to the Olympic Winter Games Sochi 2014.

  1. A Decomposition Algorithm for Learning Bayesian Network Structures from Data

    DEFF Research Database (Denmark)

    Zeng, Yifeng; Cordero Hernandez, Jorge

    2008-01-01

    It is a challenging task of learning a large Bayesian network from a small data set. Most conventional structural learning approaches run into the computational as well as the statistical problems. We propose a decomposition algorithm for the structure construction without having to learn...... the complete network. The new learning algorithm firstly finds local components from the data, and then recover the complete network by joining the learned components. We show the empirical performance of the decomposition algorithm in several benchmark networks....

  2. Phenology drives mutualistic network structure and diversity

    NARCIS (Netherlands)

    Encinas Viso, Francisco; Revilla, Tomas A; Etienne, Rampal S.

    Several network properties have been identified as determinants of the stability and complexity of mutualistic networks. However, it is unclear which mechanisms give rise to these network properties. Phenology seems important, because it shapes the topology of mutualistic networks, but its effects

  3. Combining neural networks for protein secondary structure prediction

    DEFF Research Database (Denmark)

    Riis, Søren Kamaric

    1995-01-01

    In this paper structured neural networks are applied to the problem of predicting the secondary structure of proteins. A hierarchical approach is used where specialized neural networks are designed for each structural class and then combined using another neural network. The submodels are designed...... by using a priori knowledge of the mapping between protein building blocks and the secondary structure and by using weight sharing. Since none of the individual networks have more than 600 adjustable weights over-fitting is avoided. When ensembles of specialized experts are combined the performance...... is better than most secondary structure prediction methods based on single sequences even though this model contains much fewer parameters...

  4. Network nestedness as generalized core-periphery structures.

    Science.gov (United States)

    Lee, Sang Hoon

    2016-02-01

    The concept of nestedness, in particular for ecological and economical networks, has been introduced as a structural characteristic of real interacting systems. We suggest that the nestedness is in fact another way to express a mesoscale network property called the core-periphery structure. With real ecological mutualistic networks and synthetic model networks, we reveal the strong correlation between the nestedness and core-periphery-ness (likeness to the core-periphery structure), by defining the network-level measures for nestedness and core-periphery-ness in the case of weighted and bipartite networks. However, at the same time, via more sophisticated null-model analysis, we also discover that the degree (the number of connected neighbors of a node) distribution poses quite severe restrictions on the possible nestedness and core-periphery parameter space. Therefore, there must exist structurally interwoven properties in more fundamental levels of network formation, behind this seemingly obvious relation between nestedness and core-periphery structures.

  5. The effect of aging on network structure

    OpenAIRE

    Zhu, Han; Wang, Xin-Ran; Zhu, Jian-Yang

    2003-01-01

    In network evolution, the effect of aging is universal: in scientific collaboration network, scientists have a finite time span of being active; in movie actors network, once popular stars are retiring from stage; devices on the Internet may become outmoded with techniques developing so rapidly. Here we find in citation networks that this effect can be represented by an exponential decay factor, $e^{-\\beta \\tau}$, where $\\tau $ is the node age, while other evolving networks (the Internet for ...

  6. Synthesis, structure, and properties of supramolecular charge-transfer complexes between bis(18-crown-6)stilbene and ammonioalkyl derivatives of 4,4'-bipyridine and 2,7-diazapyrene.

    Science.gov (United States)

    Vedernikov, Artem I; Ushakov, Evgeny N; Efremova, Asya A; Kuz'mina, Lyudmila G; Moiseeva, Anna A; Lobova, Natalia A; Churakov, Andrei V; Strelenko, Yuri A; Alfimov, Michael V; Howard, Judith A K; Gromov, Sergey P

    2011-08-19

    4,4'-Bipyridine and 2,7-diazapyrene derivatives (A) having two ammonioalkyl N-substituents were synthesized. The complex formation of these compounds with bis(18-crown-6)stilbene (D) was studied by spectrophotometry, cyclic voltammetry, (1)H NMR spectroscopy, and X-ray diffraction analysis. In MeCN, π-donor D and π-acceptors A form supramolecular 1:1 (D·A) and 2:1 (D·A·D) charge-transfer complexes. The D·A complexes have a pseudocyclic structure as a result of ditopic binding of the ammonium groups to the crown-ether fragments. The better the geometric matching between the components, the higher the stability of the D·A complexes (log K up to 9.39). A key driving force of the D·A·D complex formation is the excessive steric strain in the precursor D·A complexes. The pseudocyclic D·A complexes involving the ammoniopropyl derivative of 4,4'-bipyridine were obtained as single crystals. Crystallization of the related ammonioethyl derivative was accompanied by transition of the D·A complexes to a structure of the (D·A)(m) coordination polymer type.

  7. Structural equation models from paths to networks

    CERN Document Server

    Westland, J Christopher

    2015-01-01

    This compact reference surveys the full range of available structural equation modeling (SEM) methodologies.  It reviews applications in a broad range of disciplines, particularly in the social sciences where many key concepts are not directly observable.  This is the first book to present SEM’s development in its proper historical context–essential to understanding the application, strengths and weaknesses of each particular method.  This book also surveys the emerging path and network approaches that complement and enhance SEM, and that will grow in importance in the near future.  SEM’s ability to accommodate unobservable theory constructs through latent variables is of significant importance to social scientists.  Latent variable theory and application are comprehensively explained, and methods are presented for extending their power, including guidelines for data preparation, sample size calculation, and the special treatment of Likert scale data.  Tables of software, methodologies and fit st...

  8. Clustering coefficient and community structure of bipartite networks

    Science.gov (United States)

    Zhang, Peng; Wang, Jinliang; Li, Xiaojia; Li, Menghui; Di, Zengru; Fan, Ying

    2008-12-01

    Many real-world networks display natural bipartite structure, where the basic cycle is a square. In this paper, with the similar consideration of standard clustering coefficient in binary networks, a definition of the clustering coefficient for bipartite networks based on the fraction of squares is proposed. In order to detect community structures in bipartite networks, two different edge clustering coefficients LC4 and LC3 of bipartite networks are defined, which are based on squares and triples respectively. With the algorithm of cutting the edge with the least clustering coefficient, communities in artificial and real world networks are identified. The results reveal that investigating bipartite networks based on the original structure can show the detailed properties that is helpful to get deep understanding about the networks.

  9. Polycatenated 2D Hydrogen-Bonded Binary Supramolecular Organic Frameworks (SOFs) with Enhanced Gas Adsorption and Selectivity

    Science.gov (United States)

    2018-01-01

    Controlled assembly of two-dimensional (2D) supramolecular organic frameworks (SOFs) has been demonstrated through a binary strategy in which 1,4-bis-(4-(3,5-dicyano-2,6-dipyridyl)pyridyl)naphthalene (2), generated in situ by oxidative dehydrogenation of 1,4-bis-(4-(3,5-dicyano-2,6-dipyridyl)dihydropyridyl)naphthalene (1), is coupled in a 1:1 ratio with terphenyl-3,3′,4,4′-tetracarboxylic acid (3; to form SOF-8), 5,5′-(anthracene-9,10-diyl)diisophthalic acid (4; to form SOF-9), or 5,5′-bis-(azanediyl)-oxalyl-diisophthalic acid (5; to form SOF-10). Complementary O–H···N hydrogen bonds assemble 2D 63-hcb (honeycomb) subunits that pack as layers in SOF-8 to give a three-dimensional (3D) supramolecular network with parallel channels hosting guest DMF (DMF = N,N′-dimethylformamide) molecules. SOF-9 and SOF-10 feature supramolecular networks of 2D → 3D inclined polycatenation of similar hcb layers as those in SOF-8. Although SOF-8 suffers framework collapse upon guest removal, the polycatenated frameworks of SOF-9 and SOF-10 exhibit excellent chemical and thermal stability, solvent/moisture durability, and permanent porosity. Moreover, their corresponding desolvated (activated) samples SOF-9a and SOF-10a display enhanced adsorption and selectivity for CO2 over N2 and CH4. The structures of these activated compounds are well described by quantum chemistry calculations, which have allowed us to determine their mechanical properties, as well as identify their soft deformation modes and a large number of low-energy vibration modes. These results not only demonstrate an effective synthetic platform for porous organic molecular materials stabilized solely by primary hydrogen bonds but also suggest a viable means to build robust SOF materials with enhanced gas uptake capacity and selectivity. PMID:29651229

  10. Developing a network-level structural capacity index for structural evaluation of pavements.

    Science.gov (United States)

    2013-03-01

    The objective of this project was to develop a structural index for use in network-level pavement evaluation to facilitate : the inclusion of the pavements structural condition in pavement management applications. The primary goal of network-level...

  11. Multivalency in supramolecular chemistry and nanofabrication

    NARCIS (Netherlands)

    Mulder, A.; Huskens, Jurriaan; Reinhoudt, David

    2004-01-01

    Multivalency is a powerful and versatile self-assembly pathway that confers unique thermodynamic and kinetic behavior onto supramolecular complexes. The diversity of the examples of supramolecular multivalent systems discussed in this perspective shows that the concept of multivalency is a general

  12. Regenerative electronic biosensors using supramolecular approaches

    NARCIS (Netherlands)

    Duan, X.; Rajan, N.; Routenberg, D.; Huskens, Jurriaan; Reed, M.

    2013-01-01

    A supramolecular interface for Si nanowire FETs has been developed with the aim of creating regenerative electronic biosensors. The key to the approach is Si-NWs functionalized with β-cyclodextrin (β-CD), to which receptor moieties can be attached with an orthogonal supramolecular linker. Here we

  13. The prisoner's dilemma in structured scale-free networks

    International Nuclear Information System (INIS)

    Li Xing; Wu Yonghui; Zhang Zhongzhi; Zhou Shuigeng; Rong Zhihai

    2009-01-01

    The conventional wisdom is that scale-free networks are prone to cooperation spreading. In this paper we investigate the cooperative behavior on the structured scale-free network. In contrast to the conventional wisdom that scale-free networks are prone to cooperation spreading, the evolution of cooperation is inhibited on the structured scale-free network when the prisoner's dilemma (PD) game is modeled. First, we demonstrate that neither the scale-free property nor the high clustering coefficient is responsible for the inhibition of cooperation spreading on the structured scale-free network. Then we provide one heuristic method to argue that the lack of age correlations and its associated 'large-world' behavior in the structured scale-free network inhibit the spread of cooperation. These findings may help enlighten further studies on the evolutionary dynamics of the PD game in scale-free networks

  14. Evolving networks-Using past structure to predict the future

    Science.gov (United States)

    Shang, Ke-ke; Yan, Wei-sheng; Small, Michael

    2016-08-01

    Many previous studies on link prediction have focused on using common neighbors to predict the existence of links between pairs of nodes. More broadly, research into the structural properties of evolving temporal networks and temporal link prediction methods have recently attracted increasing attention. In this study, for the first time, we examine the use of links between a pair of nodes to predict their common neighbors and analyze the relationship between the weight and the structure in static networks, evolving networks, and in the corresponding randomized networks. We propose both new unweighted and weighted prediction methods and use six kinds of real networks to test our algorithms. In unweighted networks, we find that if a pair of nodes connect to each other in the current network, they will have a higher probability to connect common nodes both in the current and the future networks-and the probability will decrease with the increase of the number of neighbors. Furthermore, we find that the original networks have their particular structure and statistical characteristics which benefit link prediction. In weighted networks, the prediction algorithm performance of networks which are dominated by human factors decrease with the decrease of weight and are in general better in static networks. Furthermore, we find that geographical position and link weight both have significant influence on the transport network. Moreover, the evolving financial network has the lowest predictability. In addition, we find that the structure of non-social networks has more robustness than social networks. The structure of engineering networks has both best predictability and also robustness.

  15. Recent Advances in Supramolecular Gels and Catalysis.

    Science.gov (United States)

    Fang, Weiwei; Zhang, Yang; Wu, Jiajie; Liu, Cong; Zhu, Haibo; Tu, Tao

    2018-04-04

    Over the past two decades, supramolecular gels have attracted significant attention from scientists in diverse research fields and have been extensively developed. This review mainly focuses on the significant achievements in supramolecular gels and catalysis. First, by incorporating diverse catalytic sites and active organic functional groups into gelator molecules, supramolecular gels have been considered as a novel matrix for catalysis. In addition, these rationally designed supramolecular gels also provide a variety of templates to access metal nanocomposites, which may function as catalysts and exhibit high activity in diverse catalytic transformations. Finally, as a new kind of biomaterial, supramolecular gels formed in situ by self-assembly triggered by catalytic transformations are also covered herein. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. An Optimal Method to Design Wireless Sensor Network Structures

    Directory of Open Access Journals (Sweden)

    Yang Ling

    2018-01-01

    Full Text Available In order to optimize the structure of wireless sensor network, an improved wireless sensor network sleep mechanism is proposed. First, some nodes in the area with too high redundancy are dormant by density control, so that the active nodes are even more distributed. Then, the active node is subjected to circular coverage redundancy decision. Different circumferential coverage decision methods are used for network boundary nodes and non-boundary nodes. As a result, the boundary nodes and non-boundary nodes are well dormant, and the network redundancy is reduced. The simulation results show that the improved dormancy mechanism makes the number of active nodes in the network smaller and more evenly, and the network lifetime is extended on the basis of maintaining the original coverage of the network. Therefore, the proposed method can achieve optimal coverage in wireless sensor networks. The network prolongs network lifetime while ensuring reliable monitoring performance.

  17. Reverse Logistics Network Structures and Design

    NARCIS (Netherlands)

    M. Fleischmann (Moritz)

    2001-01-01

    textabstractLogistics network design is commonly recognized as a strategic supply chain issue of prime importance. The location of production facilities, storage concepts, and transportation strategies are major determinants of supply chain performance. This chapter considers logistics network

  18. Structural Antecedents of Corporate Network Evolution

    NARCIS (Netherlands)

    F.H. Wijen (Frank); N. Noorderhaven (Niels); W. Vanhaverbeke (Wim)

    2011-01-01

    textabstractAbstract: While most network studies adopt a static view, we argue that corporate social networks are subject to endogenous dynamics of cognitive path dependence and self-reinforcing power relations. Over time, these dynamics drive corporate networks to become increasingly focused (i.e.,

  19. Communication on the structure of biological networks

    Indian Academy of Sciences (India)

    An epidemic can also spread faster in neuronal networks than in the other biological networks studied here. Thus, the underlying undirected architecture of a neuronal network possesses certain conformation which is favourable for spreading different entities or information. Now, to explore the topological characteristics that ...

  20. Molecular and crystal structure of nido-9-C5H5N-11-I-7,8-C2B9H10: supramolecular architecture via hydrogen bonding X-H...I (X = B, C)

    International Nuclear Information System (INIS)

    Polyanskaya, T.M.

    2006-01-01

    A monocrystal X-ray diffraction study of a new iodine-containing cluster compound 9-(pyridine)-11-iodo-decahydro-7,8-dicarba-nido-undecaborane [9-C 5 H 5 N-11-I-7,8-C 2 B 9 H 10 ] has been performed. Crystal data: C 7 H 15 B 9 NI, M = 337.39, monoclinic, space group P2 1 /c, unit cell parameters: a=9.348(1) A, b=11.159(1) A, c=13.442(2) A, β=98.13(1) deg, V=1388.1(5) A 3 , Z=4, d calc = 1.614 g/cm 3 , T = 295 K, F(000)=648, μ=2.276 mm -1 . The structure was solved by a direct method and refined in the full-matrix anisotropic approximation (isotropic for hydrogen atoms) to final agreement factors R 1 = 0.0254, wR 2 = 0.0454 for 2437 I hkl >2σ I from 3590 measured I hkl (an Enraf-Nonius CAD-4 diffractometer, λMoK α , graphite monochromator, θ/2θ-scanning). The molecules are joined into a supramolecular assembly by hydrogen bonds X-H...I (X = B, C) [ru

  1. pH-Directed assembly of four polyoxometalate-based supramolecular hybrids by using tritopic bridging ligand 1, 3, 5-tris-(1-imidazolyl)-benzene: Structures and electrocatalytic properties

    Science.gov (United States)

    Zhang, Zhuanfang; Pang, Haijun; Ma, Huiyuan; Li, Shaobin; Zhao, Chunyan

    2018-01-01

    Four new inorganic-organic supramolecular compounds, namely, (H2tib)2[GeW12O40] (1), [Mn(Htib)4][HGeW12O40]2·4H2O (2), [Mn(tib)]2(H2O)6[GeW12O40]·4H2O (3) and [Mn(tib)]2(H2O)6[GeW12O40]·2H2O (4) (tib = 1, 3, 5-tris-(1-imidazolyl)-benzene), have been synthesized through the hydrothermal reaction of [GeW12O40]4- anions, MnII cations and tib ligands under different pH conditions. Compounds 1 and 2 were prepared at lower pH (pH ≈ 2.0 for 1 and 3.2 for 2). Compound 1 exhibits a simple monomer structure. In 2, the Mn cation is coordinated with four tib ligands and two [GeW12 O40]4- anions to form a dimer, in which each of [GeW12 O40]4- anion connects with one Mn cation. Compounds 3 and 4 were pr

  2. Modeling and analysis of modular structure in diverse biological networks.

    Science.gov (United States)

    Al-Anzi, Bader; Gerges, Sherif; Olsman, Noah; Ormerod, Christopher; Piliouras, Georgios; Ormerod, John; Zinn, Kai

    2017-06-07

    Biological networks, like most engineered networks, are not the product of a singular design but rather are the result of a long process of refinement and optimization. Many large real-world networks are comprised of well-defined and meaningful smaller modules. While engineered networks are designed and refined by humans with particular goals in mind, biological networks are created by the selective pressures of evolution. In this paper, we seek to define aspects of network architecture that are shared among different types of evolved biological networks. First, we developed a new mathematical model, the Stochastic Block Model with Path Selection (SBM-PS) that simulates biological network formation based on the selection of edges that increase clustering. SBM-PS can produce modular networks whose properties resemble those of real networks. Second, we analyzed three real networks of very different types, and showed that all three can be fit well by the SBM-PS model. Third, we showed that modular elements within the three networks correspond to meaningful biological structures. The networks chosen for analysis were a proteomic network composed of all proteins required for mitochondrial function in budding yeast, a mesoscale anatomical network composed of axonal connections among regions of the mouse brain, and the connectome of individual neurons in the nematode C. elegans. We find that the three networks have common architectural features, and each can be divided into subnetworks with characteristic topologies that control specific phenotypic outputs. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Influence of degree correlations on network structure and stability in protein-protein interaction networks

    Directory of Open Access Journals (Sweden)

    Zimmer Ralf

    2007-08-01

    Full Text Available Abstract Background The existence of negative correlations between degrees of interacting proteins is being discussed since such negative degree correlations were found for the large-scale yeast protein-protein interaction (PPI network of Ito et al. More recent studies observed no such negative correlations for high-confidence interaction sets. In this article, we analyzed a range of experimentally derived interaction networks to understand the role and prevalence of degree correlations in PPI networks. We investigated how degree correlations influence the structure of networks and their tolerance against perturbations such as the targeted deletion of hubs. Results For each PPI network, we simulated uncorrelated, positively and negatively correlated reference networks. Here, a simple model was developed which can create different types of degree correlations in a network without changing the degree distribution. Differences in static properties associated with degree correlations were compared by analyzing the network characteristics of the original PPI and reference networks. Dynamics were compared by simulating the effect of a selective deletion of hubs in all networks. Conclusion Considerable differences between the network types were found for the number of components in the original networks. Negatively correlated networks are fragmented into significantly less components than observed for positively correlated networks. On the other hand, the selective deletion of hubs showed an increased structural tolerance to these deletions for the positively correlated networks. This results in a lower rate of interaction loss in these networks compared to the negatively correlated networks and a decreased disintegration rate. Interestingly, real PPI networks are most similar to the randomly correlated references with respect to all properties analyzed. Thus, although structural properties of networks can be modified considerably by degree

  4. Supramolecular Hydrogels Based on DNA Self-Assembly.

    Science.gov (United States)

    Shao, Yu; Jia, Haoyang; Cao, Tianyang; Liu, Dongsheng

    2017-04-18

    Extracellular matrix (ECM) provides essential supports three dimensionally to the cells in living organs, including mechanical support and signal, nutrition, oxygen, and waste transportation. Thus, using hydrogels to mimic its function has attracted much attention in recent years, especially in tissue engineering, cell biology, and drug screening. However, a hydrogel system that can merit all parameters of the natural ECM is still a challenge. In the past decade, deoxyribonucleic acid (DNA) has arisen as an outstanding building material for the hydrogels, as it has unique properties compared to most synthetic or natural polymers, such as sequence designability, precise recognition, structural rigidity, and minimal toxicity. By simple attachment to polymers as a side chain, DNA has been widely used as cross-links in hydrogel preparation. The formed secondary structures could confer on the hydrogel designable responsiveness, such as response to temperature, pH, metal ions, proteins, DNA, RNA, and small signal molecules like ATP. Moreover, single or multiple DNA restriction enzyme sites could be incorporated into the hydrogels by sequence design and greatly expand the latitude of their responses. Compared with most supramolecular hydrogels, these DNA cross-linked hydrogels could be relatively strong and easily adjustable via sequence variation, but it is noteworthy that these hydrogels still have excellent thixotropic properties and could be easily injected through a needle. In addition, the quick formation of duplex has also enabled the multilayer three-dimensional injection printing of living cells with the hydrogel as matrix. When the matrix is built purely by DNA assembly structures, the hydrogel inherits all the previously described characteristics; however, the long persistence length of DNA structures excluded the small size meshes of the network and made the hydrogel permeable to nutrition for cell proliferation. This unique property greatly expands the cell

  5. Ames and other European networks in integrity of ageing structures

    International Nuclear Information System (INIS)

    Davies, L.M.; Von Estorff, U.; Crutzen, S.

    1996-01-01

    Several European institutions and organisations and the Joint Research Centre have developed co-operative programmes now organised into Networks for mutual benefit. They include utilities, engineering companies, Research and Development laboratories and regulatory bodies. Networks are organised and managed like the successful Programme for the Inspection of Steel Components (PISC). The JRC's Institute for Advanced Materials of the European Commission plays the role of Operating Agent and manager of these Networks: ENIQ. AMES, NESC, each of them dealing with specific aspect of fitness for purpose of materials in structural components. This paper describes the structure and the objectives of these networks. Particular emphasis is given to the network AMES

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

    Science.gov (United States)

    Zhang, Liang; Lu, Na

    2017-12-01

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

  7. Structural analysis of behavioral networks from the Internet

    International Nuclear Information System (INIS)

    Meiss, M R; Menczer, F; Vespignani, A

    2008-01-01

    In spite of the Internet's phenomenal growth and social impact, many aspects of the collective communication behavior of its users are largely unknown. Understanding the structure and dynamics of the behavioral networks that connect users with each other and with services across the Internet is key to modeling the network and designing future applications. We present a characterization of the properties of the behavioral networks generated by several million users of the Abilene (Internet2) network. Structural features of these networks offer new insights into scaling properties of network activity and ways of distinguishing particular patterns of traffic. For example, we find that the structure of the behavioral network associated with Web activity is characterized by such extreme heterogeneity as to challenge any simple attempt to model Web server traffic

  8. A new hierarchical method to find community structure in networks

    Science.gov (United States)

    Saoud, Bilal; Moussaoui, Abdelouahab

    2018-04-01

    Community structure is very important to understand a network which represents a context. Many community detection methods have been proposed like hierarchical methods. In our study, we propose a new hierarchical method for community detection in networks based on genetic algorithm. In this method we use genetic algorithm to split a network into two networks which maximize the modularity. Each new network represents a cluster (community). Then we repeat the splitting process until we get one node at each cluster. We use the modularity function to measure the strength of the community structure found by our method, which gives us an objective metric for choosing the number of communities into which a network should be divided. We demonstrate that our method are highly effective at discovering community structure in both computer-generated and real-world network data.

  9. Two Supramolecular Inorganic–Organic Hybrid Crystals Based on Keggin Polyoxometalates and Crown Ethers

    Directory of Open Access Journals (Sweden)

    Jun Xiong

    2018-01-01

    Full Text Available New supramolecular structures were designed in this work using large-sized polyoxometalates (POMs and crown-ether-based supramolecular cations selected as building blocks. Two novel supramolecular inorganic–organic hybrids [(3-F-4-MeAnis([18]crown-6]2[SMo12O40]•CH3CN (1 and [(4-IAnis([18]crown-6]3[PMo12O40]•4CH3CN (2 (3-F-4-MeAnis = 3-fluoro-4-methylanilinium and 4-IAnis = 4-iodoanilinium were synthesized. Crystals 1 and 2 have been characterized by infrared spectroscopy (IR and elemental analysis (EA. Based on X-ray diffraction analysis, Crystals 1 and 2 were constructed through noncovalent bonding interactions and belong to different space groups due to the difference of the building blocks used. Supramolecular cations formed due to strong N–H···O hydrogen bonding interactions between the six oxygen atoms of [18]crown-6 molecules and nitrogen atoms of anilinium derivatives. Crystal 1 has two different supramolecular cations with an anti-paralleled arrangement that forms a dimer through weak hydrogen bonding interactions between adjacent [18]crown-6 molecules. Crystal 2 has three independent supramolecular cations that fill large spaces between the [PMo12O40] polyoxoanions forming a rhombus-shape packing arrangement in the ac plane. Crystals 1 and 2 are unstable at room temperature.

  10. Exploring community structure in biological networks with random graphs

    Science.gov (United States)

    2014-01-01

    Background Community structure is ubiquitous in biological networks. There has been an increased interest in unraveling the community structure of biological systems as it may provide important insights into a system’s functional components and the impact of local structures on dynamics at a global scale. Choosing an appropriate community detection algorithm to identify the community structure in an empirical network can be difficult, however, as the many algorithms available are based on a variety of cost functions and are difficult to validate. Even when community structure is identified in an empirical system, disentangling the effect of community structure from other network properties such as clustering coefficient and assortativity can be a challenge. Results Here, we develop a generative model to produce undirected, simple, connected graphs with a specified degrees and pattern of communities, while maintaining a graph structure that is as random as possible. Additionally, we demonstrate two important applications of our model: (a) to generate networks that can be used to benchmark existing and new algorithms for detecting communities in biological networks; and (b) to generate null models to serve as random controls when investigating the impact of complex network features beyond the byproduct of degree and modularity in empirical biological networks. Conclusion Our model allows for the systematic study of the presence of community structure and its impact on network function and dynamics. This process is a crucial step in unraveling the functional consequences of the structural properties of biological systems and uncovering the mechanisms that drive these systems. PMID:24965130

  11. Adapting Bayes Network Structures to Non-stationary Domains

    DEFF Research Database (Denmark)

    Nielsen, Søren Holbech; Nielsen, Thomas Dyhre

    2008-01-01

    When an incremental structural learning method gradually modifies a Bayesian network (BN) structure to fit a sequential stream of observations, we call the process structural adaptation. Structural adaptation is useful when the learner is set to work in an unknown environment, where a BN is gradu......When an incremental structural learning method gradually modifies a Bayesian network (BN) structure to fit a sequential stream of observations, we call the process structural adaptation. Structural adaptation is useful when the learner is set to work in an unknown environment, where a BN...

  12. Supramolecular chemistry: from molecular information towards self-organization and complex matter

    International Nuclear Information System (INIS)

    Lehn, Jean-Marie

    2004-01-01

    Molecular chemistry has developed a wide range of very powerful procedures for constructing ever more sophisticated molecules from atoms linked by covalent bonds. Beyond molecular chemistry lies supramolecular chemistry, which aims at developing highly complex chemical systems from components interacting via non-covalent intermolecular forces. By the appropriate manipulation of these interactions, supramolecular chemistry became progressively the chemistry of molecular information, involving the storage of information at the molecular level, in the structural features, and its retrieval, transfer, and processing at the supramolecular level, through molecular recognition processes operating via specific interactional algorithms. This has paved the way towards apprehending chemistry also as an information science. Numerous receptors capable of recognizing, i.e. selectively binding, specific substrates have been developed, based on the molecular information stored in the interacting species. Suitably functionalized receptors may perform supramolecular catalysis and selective transport processes. In combination with polymolecular organization, recognition opens ways towards the design of molecular and supramolecular devices based on functional (photoactive, electroactive, ionoactive, etc) components. A step beyond preorganization consists in the design of systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined supramolecular architectures by self-assembly from their components. Self-organization processes, directed by the molecular information stored in the components and read out at the supramolecular level through specific interactions, represent the operation of programmed chemical systems. They have been implemented for the generation of a variety of discrete functional architectures of either organic or inorganic nature. Self-organization processes also give access to advanced supramolecular materials, such as

  13. Image-Based Structural Modeling of the Cardiac Purkinje Network

    Directory of Open Access Journals (Sweden)

    Benjamin R. Liu

    2015-01-01

    Full Text Available The Purkinje network is a specialized conduction system within the heart that ensures the proper activation of the ventricles to produce effective contraction. Its role during ventricular arrhythmias is less clear, but some experimental studies have suggested that the Purkinje network may significantly affect the genesis and maintenance of ventricular arrhythmias. Despite its importance, few structural models of the Purkinje network have been developed, primarily because current physical limitations prevent examination of the intact Purkinje network. In previous modeling efforts Purkinje-like structures have been developed through either automated or hand-drawn procedures, but these networks have been created according to general principles rather than based on real networks. To allow for greater realism in Purkinje structural models, we present a method for creating three-dimensional Purkinje networks based directly on imaging data. Our approach uses Purkinje network structures extracted from photographs of dissected ventricles and projects these flat networks onto realistic endocardial surfaces. Using this method, we create models for the combined ventricle-Purkinje system that can fully activate the ventricles through a stimulus delivered to the Purkinje network and can produce simulated activation sequences that match experimental observations. The combined models have the potential to help elucidate Purkinje network contributions during ventricular arrhythmias.

  14. Wireless sensor networks for structural health monitoring

    CERN Document Server

    Cao, Jiannong

    2016-01-01

    This brief covers the emerging area of wireless sensor network (WSN)-based structural health monitoring (SHM) systems, and introduces the authors’ WSN-based platform called SenetSHM. It helps the reader differentiate specific requirements of SHM applications from other traditional WSN applications, and demonstrates how these requirements are addressed by using a series of systematic approaches. The brief serves as a practical guide, explaining both the state-of-the-art technologies in domain-specific applications of WSNs, as well as the methodologies used to address the specific requirements for a WSN application. In particular, the brief offers instruction for problem formulation and problem solving based on the authors’ own experiences implementing SenetSHM. Seven concise chapters cover the development of hardware and software design of SenetSHM, as well as in-field experiments conducted while testing the platform. The brief’s exploration of the SenetSHM platform is a valuable feature for civil engine...

  15. Network versus portfolio structure in financial systems

    Science.gov (United States)

    Kobayashi, Teruyoshi

    2013-10-01

    The question of how to stabilize financial systems has attracted considerable attention since the global financial crisis of 2007-2009. Recently, Beale et al. [Proc. Natl. Acad. Sci. USA 108, 12647 (2011)] demonstrated that higher portfolio diversity among banks would reduce systemic risk by decreasing the risk of simultaneous defaults at the expense of a higher likelihood of individual defaults. In practice, however, a bank default has an externality in that it undermines other banks’ balance sheets. This paper explores how each of these different sources of risk, simultaneity risk and externality, contributes to systemic risk. The results show that the allocation of external assets that minimizes systemic risk varies with the topology of the financial network as long as asset returns have negative correlations. In the model, a well-known centrality measure, PageRank, reflects an appropriately defined “infectiveness” of a bank. An important result is that the most infective bank needs not always to be the safest bank. Under certain circumstances, the most infective node should act as a firewall to prevent large-scale collective defaults. The introduction of a counteractive portfolio structure will significantly reduce systemic risk.

  16. Azobenzene-based supramolecular polymers for processing MWCNTs.

    Science.gov (United States)

    Maggini, Laura; Marangoni, Tomas; Georges, Benoit; Malicka, Joanna M; Yoosaf, K; Minoia, Andrea; Lazzaroni, Roberto; Armaroli, Nicola; Bonifazi, Davide

    2013-01-21

    Photothermally responsive supramolecular polymers containing azobenzene units have been synthesised and employed as dispersants for multi-walled carbon nanotubes (MWCNTs) in organic solvents. Upon triggering the trans-cis isomerisation of the supramolecular polymer intermolecular interactions between MWCNTs and the polymer are established, reversibly affecting the suspensions of the MWCNTs, either favouring it (by heating, i.e. cis→trans isomerisation) or inducing the CNTs' precipitation (upon irradiation, trans→cis isomerisation). Taking advantage of the chromophoric properties of the molecular subunits, the solubilisation/precipitation processes have been monitored by UV-Vis absorption spectroscopy. The structural properties of the resulting MWCNT-polymer hybrid materials have been thoroughly investigated via thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM) and atomic force microscopy (AFM) and modelled with molecular dynamics simulations.

  17. Online Social Networks: Essays on Membership, Privacy, and Structure

    NARCIS (Netherlands)

    Hofstra, B.

    2017-01-01

    The structure of social networks is crucial for obtaining social support, for meaningful connections to unknown social groups, and to overcome prejudice. Yet, we know little about the structure of social networks beyond those contacts that stand closest to us. This lack of knowledge results from a

  18. Complex network perspective on structure and function of ...

    Indian Academy of Sciences (India)

    of community social networks, which are dense node–node links within modules, but have sparser links between ... 3.2 Bow tie structure. The whole metabolic network of S. aureus is then decomposed into four parts based on the 'bow tie' structure (figure 2, table 2). It should be noted that most nodes in S, P and IS parts are ...

  19. Supramolecular photochemistry and solar cells

    Directory of Open Access Journals (Sweden)

    IHA NEYDE YUKIE MURAKAMI

    2000-01-01

    Full Text Available Supramolecular photochemistry as well as solar cells are fascinating topics of current interest in Inorganic Photochemistry and very active research fields which have attracted wide attention in last two decades. A brief outline of the investigations in these fields carried out in our Laboratory of Inorganic Photochemistry and Energy Conversion is given here with no attempt of an exhaustive coverage of the literature. The emphasis is placed on recent work and information on the above mentioned subjects. Three types of supramolecular systems have been the focus of this work: (i cage-type coordination compounds; (ii second-sphere coordination compounds, exemplified by ion-pair photochemistry of cobalt complexes and (iii covalently-linked systems. In the latter, modulation of the photoluminescence and photochemistry of some rhenium complexes are discussed. Solar energy conversion and development of thin-layer photoelectrochemical solar cells based on sensitization of nanocrystalline semiconductor films by some ruthenium polypyridyl complexes are presented as an important application that resulted from specifically engineered artificial assemblies.

  20. Functional clustering in hippocampal cultures: relating network structure and dynamics

    International Nuclear Information System (INIS)

    Feldt, S; Dzakpasu, R; Olariu, E; Żochowski, M; Wang, J X; Shtrahman, E

    2010-01-01

    In this work we investigate the relationship between gross anatomic structural network properties, neuronal dynamics and the resultant functional structure in dissociated rat hippocampal cultures. Specifically, we studied cultures as they developed under two conditions: the first supporting glial cell growth (high glial group), and the second one inhibiting it (low glial group). We then compared structural network properties and the spatio-temporal activity patterns of the neurons. Differences in dynamics between the two groups could be linked to the impact of the glial network on the neuronal network as the cultures developed. We also implemented a recently developed algorithm called the functional clustering algorithm (FCA) to obtain the resulting functional network structure. We show that this new algorithm is useful for capturing changes in functional network structure as the networks evolve over time. The FCA detects changes in functional structure that are consistent with expected dynamical differences due to the impact of the glial network. Cultures in the high glial group show an increase in global synchronization as the cultures age, while those in the low glial group remain locally synchronized. We additionally use the FCA to quantify the amount of synchronization present in the cultures and show that the total level of synchronization in the high glial group is stronger than in the low glial group. These results indicate an interdependence between the glial and neuronal networks present in dissociated cultures

  1. Multivalent supramolecular dendrimer-based drugs.

    Science.gov (United States)

    Galeazzi, Simone; Hermans, Thomas M; Paolino, Marco; Anzini, Maurizio; Mennuni, Laura; Giordani, Antonio; Caselli, Gianfranco; Makovec, Francesco; Meijer, E W; Vomero, Salvatore; Cappelli, Andrea

    2010-01-11

    Supramolecular complexes consisting of a hydrophobic dendrimer host [DAB-dendr-(NHCONH-Ad)(64)] as well as solubilizing and bioactive guest molecules have been synthesized using a noncovalent approach. The guest-host supramolecular assembly is first preassembled in chloroform and transferred via the neat phase to aqueous solution. The bioactive guest molecules can bind to a natural (serotonin 5-HT(3)) receptor with nanomolar affinity as well as to the synthetic dendrimer receptor in aqueous solution, going toward a dynamic multivalent supramolecular construct capable of adapting itself to a multimeric receptor motif.

  2. Dielectric properties of barium titanate supramolecular nanocomposites.

    Science.gov (United States)

    Lee, Keun Hyung; Kao, Joseph; Parizi, Saman Salemizadeh; Caruntu, Gabriel; Xu, Ting

    2014-04-07

    Nanostructured dielectric composites can be obtained by dispersing high permittivity fillers, barium titanate (BTO) nanocubes, within a supramolecular framework. Thin films of BTO supramolecular nanocomposites exhibit a dielectric permittivity (εr) as high as 15 and a relatively low dielectric loss of ∼0.1 at 1 kHz. These results demonstrate a new route to control the dispersion of high permittivity fillers toward high permittivity dielectric nanocomposites with low loss. Furthermore, the present study shows that the size distribution of nanofillers plays a key role in their spatial distribution and local ordering and alignment within supramolecular nanostructures.

  3. Main-chain supramolecular block copolymers.

    Science.gov (United States)

    Yang, Si Kyung; Ambade, Ashootosh V; Weck, Marcus

    2011-01-01

    Block copolymers are key building blocks for a variety of applications ranging from electronic devices to drug delivery. The material properties of block copolymers can be tuned and potentially improved by introducing noncovalent interactions in place of covalent linkages between polymeric blocks resulting in the formation of supramolecular block copolymers. Such materials combine the microphase separation behavior inherent to block copolymers with the responsiveness of supramolecular materials thereby affording dynamic and reversible materials. This tutorial review covers recent advances in main-chain supramolecular block copolymers and describes the design principles, synthetic approaches, advantages, and potential applications.

  4. Understanding Periodic Dislocations in 2D Supramolecular Crystals: The PFP/Ag(111) Interface

    DEFF Research Database (Denmark)

    Goiri, E.; García Lastra, Juan Maria; Corso, M.

    2012-01-01

    In-plane dislocation networks arise in both inorganic and organic films as a way of relieving the elastic strain that builds up at the substrate interface. In molecule/surface systems, supramolecular interactions are weak and more complex (compared to the atomic bonds in inorganic films), and the...

  5. Learning and structure of neuronal networks

    Indian Academy of Sciences (India)

    Abstract. We study the effect of learning dynamics on network topology. Firstly, a network of dis- crete dynamical systems is considered for this purpose and the coupling strengths are made to evolve according to a temporal learning rule that is based on the paradigm of spike-time-dependent plastic- ity (STDP).

  6. Learning and structure of neuronal networks

    Indian Academy of Sciences (India)

    We study the effect of learning dynamics on network topology. Firstly, a network of discrete dynamical systems is considered for this purpose and the coupling strengths are made to evolve according to a temporal learning rule that is based on the paradigm of spike-time-dependent plasticity (STDP). This incorporates ...

  7. Communication on the structure of biological networks

    Indian Academy of Sciences (India)

    from five different classes (neuronal, food web, protein–protein interaction, metabolism and gene regulation) and ..... food webs show good expansion property (see table 1) unlike other biological networks. The distribution of distances ..... tion is very fast on a network having high degree nodes. Later on, it was shown that.

  8. Understanding the structure and role of academics' ego-networks on social networking sites

    OpenAIRE

    Jordan, Katy

    2017-01-01

    Academic social networking sites (SNS) seek to bring the benefits of online networking to an academic audience. Currently, the two largest sites are Academia.edu and ResearchGate. The ability to make connections to others is a defining affordance of SNS, but what are the characteristics of the network structures being facilitated by academic SNS, and how does this relate to their professional use by academics?\\ud \\ud This study addressed this question through mixed methods social network anal...

  9. Fundamental structures of dynamic social networks

    DEFF Research Database (Denmark)

    Sekara, Vedran; Stopczynski, Arkadiusz; Jørgensen, Sune Lehmann

    2016-01-01

    Social systems are in a constant state of flux, with dynamics spanning from minute-by-minute changes to patterns present on the timescale of years. Accurate models of social dynamics are important for understanding the spreading of influence or diseases, formation of friendships...... and their interactions in the network of real-world person-to-person proximity measured via Bluetooth, as well as their telecommunication networks, online social media contacts, geolocation, and demographic data. These high-resolution data allow us to observe social groups directly, rendering community detection......, and the productivity of teams. Although there has been much progress on understanding complex networks over the past decade, little is known about the regularities governing the microdynamics of social networks. Here, we explore the dynamic social network of a densely-connected population of ∼1,000 individuals...

  10. Structural and robustness properties of smart-city transportation networks

    International Nuclear Information System (INIS)

    Zhang Zhen-Gang; Ding Zhuo; Fan Jing-Fang; Chen Xiao-Song; Meng Jun; Ye Fang-Fu; Ding Yi-Min

    2015-01-01

    The concept of smart city gives an excellent resolution to construct and develop modern cities, and also demands infrastructure construction. How to build a safe, stable, and highly efficient public transportation system becomes an important topic in the process of city construction. In this work, we study the structural and robustness properties of transportation networks and their sub-networks. We introduce a complementary network model to study the relevance and complementarity between bus network and subway network. Our numerical results show that the mutual supplement of networks can improve the network robustness. This conclusion provides a theoretical basis for the construction of public traffic networks, and it also supports reasonable operation of managing smart cities. (rapid communication)

  11. Adapting Bayes Network Structures to Non-stationary Domains

    DEFF Research Database (Denmark)

    Nielsen, Søren Holbech; Nielsen, Thomas Dyhre

    2006-01-01

    When an incremental structural learning method gradually modifies a Bayesian network (BN) structure to fit observations, as they are read from a database, we call the process structural adaptation. Structural adaptation is useful when the learner is set to work in an unknown environment, where a BN...

  12. Oligonuclear 3d-4f complexes as tectons in designing supramolecular solid-state architectures: impact of the nature of linkers on the structural diversity.

    Science.gov (United States)

    Gheorghe, Ruxandra; Cucos, Paula; Andruh, Marius; Costes, Jean-Pierre; Donnadieu, Bruno; Shova, Sergiu

    2005-12-16

    Heteronuclear cationic complexes, [LCuLn]3+ and [(LCu)2Ln]3+, were employed as nodes in designing high-nuclearity complexes and coordination polymers with a rich variety of network topologies (L is the dianion of the Schiff base resulting from the 2:1 condensation of 3-methoxysalycilaldehyde with 1,3-propanediamine). Two families of linkers have been chosen: the first consists of exo-dentate ligands bearing nitrogen-donor atoms (bipyridine (bipy), dicyanamido (dca)), whereas the second consists of exo-dentate ligands with oxygen-donor atoms (anions derived from the acetylenedicarboxylic (H2acdca), fumaric (H2fum), trimesic (H3trim), and oxalic (H2ox) acids). The ligands belonging to the first family prefer copper(II) ions, whereas the ligands from the second family interact preferentially with oxophilic rare-earth cations. The following complexes have been obtained and crystallographically characterized: [LCu(II)(OH2)Gd(III)(NO3)3] (1), [{LCu(II)Gd(III)(NO3)3}2(mu-4,4'-bipy)] (2), 1infinity[LCu(II)Gd(III)(acdca)(1.5)(H2O)2].13H2O (3), 2infinity[LCu(II)Gd(III)(fum)(1.5)(H2O)2].4H2O.C2H5OH (4), 1infinity[LCu(II)Sm(III)(H2O)(Hfum)(fum)] (5), 1infinity[LCu(II)Er(III)(H2O)2(fum)]NO3.3H2O (6), 2infinity[LCu(II)Sm(III)(fum)(1.5)(H2O)2].4H2O.C2H5OH (7), [{(LCu(II))2Sm(III)}2fum2](OH)2 (8), 1infinity[LCu(II)Gd(III)(trim)(H2O)2].H2O (9), 2infinity[{(LCu(II))2Pr(III)}(C2O4)(0.5)(dca)]dca.2H2O (10), [LCu(II)Gd(III)(ox)(H2O)3][Cr(III)(2,2'-bipy)(ox)2].9H2O (11), and [LCuGd(H2O)4{Cr(CN)6}].3H2O (12). Compound 1 is representative of the whole family of binuclear Cu(II)-Ln(III) complexes which have been used as precursors in constructing heteropolymetallic complexes. The rich variety of the resulting structures is due to several factors: 1) the nature of the donor atoms of the linkers, 2) the preference of the copper(II) ion for nitrogen atoms, 3) the oxophilicity of the lanthanides, 4) the degree of deprotonation of the polycarboxylic acids, 5) the various connectivity modes

  13. Covariance, correlation matrix, and the multiscale community structure of networks.

    Science.gov (United States)

    Shen, Hua-Wei; Cheng, Xue-Qi; Fang, Bin-Xing

    2010-07-01

    Empirical studies show that real world networks often exhibit multiple scales of topological descriptions. However, it is still an open problem how to identify the intrinsic multiple scales of networks. In this paper, we consider detecting the multiscale community structure of network from the perspective of dimension reduction. According to this perspective, a covariance matrix of network is defined to uncover the multiscale community structure through the translation and rotation transformations. It is proved that the covariance matrix is the unbiased version of the well-known modularity matrix. We then point out that the translation and rotation transformations fail to deal with the heterogeneous network, which is very common in nature and society. To address this problem, a correlation matrix is proposed through introducing the rescaling transformation into the covariance matrix. Extensive tests on real world and artificial networks demonstrate that the correlation matrix significantly outperforms the covariance matrix, identically the modularity matrix, as regards identifying the multiscale community structure of network. This work provides a novel perspective to the identification of community structure and thus various dimension reduction methods might be used for the identification of community structure. Through introducing the correlation matrix, we further conclude that the rescaling transformation is crucial to identify the multiscale community structure of network, as well as the translation and rotation transformations.

  14. Resolving structural variability in network models and the brain.

    Directory of Open Access Journals (Sweden)

    Florian Klimm

    2014-03-01

    Full Text Available Large-scale white matter pathways crisscrossing the cortex create a complex pattern of connectivity that underlies human cognitive function. Generative mechanisms for this architecture have been difficult to identify in part because little is known in general about mechanistic drivers of structured networks. Here we contrast network properties derived from diffusion spectrum imaging data of the human brain with 13 synthetic network models chosen to probe the roles of physical network embedding and temporal network growth. We characterize both the empirical and synthetic networks using familiar graph metrics, but presented here in a more complete statistical form, as scatter plots and distributions, to reveal the full range of variability of each measure across scales in the network. We focus specifically on the degree distribution, degree assortativity, hierarchy, topological Rentian scaling, and topological fractal scaling--in addition to several summary statistics, including the mean clustering coefficient, the shortest path-length, and the network diameter. The models are investigated in a progressive, branching sequence, aimed at capturing different elements thought to be important in the brain, and range from simple random and regular networks, to models that incorporate specific growth rules and constraints. We find that synthetic models that constrain the network nodes to be physically embedded in anatomical brain regions tend to produce distributions that are most similar to the corresponding measurements for the brain. We also find that network models hardcoded to display one network property (e.g., assortativity do not in general simultaneously display a second (e.g., hierarchy. This relative independence of network properties suggests that multiple neurobiological mechanisms might be at play in the development of human brain network architecture. Together, the network models that we develop and employ provide a potentially useful

  15. Conversation practices and network structure in Twitter

    DEFF Research Database (Denmark)

    Rossi, Luca; Magnani, Matteo

    2012-01-01

    that this double nature of Twitter is widely recognized among scholars there is still little literature facing the relationships between these two networks. This paper presents the results of an empirical research aimed at discovering how the Twitter network is affected by what happens on the topical network. Does...... the participation in the same hashtag based conversation change the follower list of the participants? Is it possible to point out specific social behaviors that would produce a major gain of followers? Our conclusions are based on real data concerning the popular TV show Xfactor, that largely used Twitter...

  16. Bayesian Computational Sensor Networks for Aircraft Structural Health Monitoring

    Science.gov (United States)

    2016-02-02

    AFRL-AFOSR-VA-TR-2016-0094 Bayesian Computational Sensor Networks for Aircraft Structural Health Monitoring. Thomas Henderson UNIVERSITY OF UTAH SALT ...Adams Grant Number: FA9550-12-1-0291 AFOSR PI: Dr. Frederica Darema 25 January 2016 University of Utah, Salt lake City UT 84112 Executive Summary...samples provided by a sensor network. This approach was applied to the aircraft structural health monitoring problem. Structural health monitoring

  17. Self-assembling supramolecular systems of different symmetry formed by wedged macromolecular dendrons

    Energy Technology Data Exchange (ETDEWEB)

    Shcherbina, M. A., E-mail: shcherbina@ispm.ru; Bakirov, A. V. [Russian Academy of Sciences, Institute of Synthetic Polymer Materials (Russian Federation); Yakunin, A. N. [Karpov Institute of Physical Chemistry (Russian Federation); Percec, V. [University of Pennsylvania (United States); Beginn, U. [Universitaet Osnabrueck, Institut fuer Chemie (Germany); Moeller, M. [Institute for Technical and Macromolecular Chemistry (Germany); Chvalun, S. N. [Russian Academy of Sciences, Institute of Synthetic Polymer Materials (Russian Federation)

    2012-03-15

    The main stages of the self-assembling of supramolecular ensembles have been revealed by studying different functional wedged macromolecules: polymethacrylates with tapered side chains based on gallic acid, their macromonomers, and salts of 2,3,4- and 3,4,5-tris(dodecyloxy)benzenesulphonic acid. The first stage is the formation of individual supramolecular aggregates (long cylinders or spherical micelles) due to the weak noncovalent interactions of mesogenic groups and the subsequent ordering in these aggregates, which is accompanied by a decrease in the free energy of the system. Supramolecular aggregates, in turn, form 2D or 3D lattices. The shape of supramolecular aggregates and its change with temperature are delicate functions of the mesogen chemical structure; this circumstance makes it possible to rationally design complex self-assembling systems with the ability to respond smartly to external stimuli. X-ray diffraction analysis allows one to study the structure of supramolecular systems with different degrees of order, determine the type of mesophases formed by these systems, and reveal the phase behavior of the material. Particular attention has been paid to the method for reconstruction of electron density distribution from the relative reflection intensity. The application of a suite of experimental methods, including wide- and small-angle X-ray diffraction, molecular modeling, differential scanning calorimetry, and polarization optical microscopy, allows one to establish the relationship between the shape of the structural unit (molecule or molecular aggregate), the nature of the interaction, and the phase behavior of the material.

  18. Self-assembling supramolecular systems of different symmetry formed by wedged macromolecular dendrons

    Science.gov (United States)

    Shcherbina, M. A.; Bakirov, A. V.; Yakunin, A. N.; Percec, V.; Beginn, U.; Möller, M.; Chvalun, S. N.

    2012-03-01

    The main stages of the self-assembling of supramolecular ensembles have been revealed by studying different functional wedged macromolecules: polymethacrylates with tapered side chains based on gallic acid, their macromonomers, and salts of 2,3,4- and 3,4,5-tris(dodecyloxy)benzenesulphonic acid. The first stage is the formation of individual supramolecular aggregates (long cylinders or spherical micelles) due to the weak noncovalent interactions of mesogenic groups and the subsequent ordering in these aggregates, which is accompanied by a decrease in the free energy of the system. Supramolecular aggregates, in turn, form 2D or 3D lattices. The shape of supramolecular aggregates and its change with temperature are delicate functions of the mesogen chemical structure; this circumstance makes it possible to rationally design complex self-assembling systems with the ability to respond smartly to external stimuli. X-ray diffraction analysis allows one to study the structure of supramolecular systems with different degrees of order, determine the type of mesophases formed by these systems, and reveal the phase behavior of the material. Particular attention has been paid to the method for reconstruction of electron density distribution from the relative reflection intensity. The application of a suite of experimental methods, including wide- and small-angle X-ray diffraction, molecular modeling, differential scanning calorimetry, and polarization optical microscopy, allows one to establish the relationship between the shape of the structural unit (molecule or molecular aggregate), the nature of the interaction, and the phase behavior of the material.

  19. Supramolecular protein immobilization on lipid bilayers

    NARCIS (Netherlands)

    Bosmans, R.P.G.; Hendriksen, W.E.; Verheijden, Mark Lloyd; Eelkema, R.; Jonkheijm, Pascal; van Esch, J.H.; Brunsveld, Luc

    2015-01-01

    Protein immobilization on surfaces, and on lipid bilayers specifically, has great potential in biomolecular and biotechnological research. Of current special interest is the immobilization of proteins using supramolecular noncovalent interactions. This allows for a reversible immobilization and

  20. Enhanced intermolecular forces in supramolecular polymer nanocomposites

    Directory of Open Access Journals (Sweden)

    F. Lin

    2017-09-01

    Full Text Available Ureido-pyrimidone (Upy can dimerize in a self-complementary array of quadruple hydrogen bonds. In this paper, supramolecular polymer composites were prepared by blending Upy functionalized nanosilica with Upy end-capped polycarbonatediol. Surface characteristics of Upy functionalized nanosilica and influences of supramolecular forces on interfacial binding were researched. Fourier transform infrared spectroscopy (FTIR, Nuclear magnetic resonance (NMR and Gel permeation chromatography (GPC were used to characterize the synthesized molecules. Grafting ratio of Upy segments on the surface of nanosilica was analysed by Thermogravimetic analysis (TGA. Hydrophobicity and morphology of Upy modified nanosilica were analysed by Contact angle tester and Scanning electron microscope (SEM. Furthermore, dynamic thermo mechanical properties, mechanical properties and distribution of nanosilica in supramolecular polymer composites were also researched. Compared with the matrix resin, tensile stress and young's modulus of supramolecular polymer composites containing 5 wt% modified nanosilica were increased by 292 and 198% respectively.

  1. Supramolecular chemistry - interdisciplinary branch of science

    International Nuclear Information System (INIS)

    Radecka-Paryzek, W.

    1997-01-01

    The scientific problems connected with supramolecular chemistry have been reviewed. The basic concepts have been defined as well as rules governed of macromolecules formation. The special emphasize has been put on present and possible in future application of such systems

  2. Structure of Retail Services in the Brazilian Hosting Network

    Directory of Open Access Journals (Sweden)

    Claudio Zancan

    2015-08-01

    Full Text Available this research has identified Brazilian hosting networks through infrastructure services indicators that it was sold to tourists in organizations that form these networks. The theory consulted the discussion of structural techniques present in Social Network Analysis. The study has three stages: documental research, creation of Tourism database and interviews. The results identified three networks with the highest expression in Brazil formed by hotels, lodges, and resorts. Different char-acteristics of infrastructure and services were observed between hosting networks. Future studies suggest a comparative analysis of structural indicators present in other segments of tourism services, as well as the existing international influ-ence on the development of the Brazilian hosting networks.

  3. Brain Structural Networks Associated with Intelligence and Visuomotor Ability.

    Science.gov (United States)

    Yoon, Youngwoo Bryan; Shin, Won-Gyo; Lee, Tae Young; Hur, Ji-Won; Cho, Kang Ik K; Sohn, William Seunghyun; Kim, Seung-Goo; Lee, Kwang-Hyuk; Kwon, Jun Soo

    2017-05-19

    Increasing evidence indicates that multiple structures in the brain are associated with intelligence and cognitive function at the network level. The association between the grey matter (GM) structural network and intelligence and cognition is not well understood. We applied a multivariate approach to identify the pattern of GM and link the structural network to intelligence and cognitive functions. Structural magnetic resonance imaging was acquired from 92 healthy individuals. Source-based morphometry analysis was applied to the imaging data to extract GM structural covariance. We assessed the intelligence, verbal fluency, processing speed, and executive functioning of the participants and further investigated the correlations of the GM structural networks with intelligence and cognitive functions. Six GM structural networks were identified. The cerebello-parietal component and the frontal component were significantly associated with intelligence. The parietal and frontal regions were each distinctively associated with intelligence by maintaining structural networks with the cerebellum and the temporal region, respectively. The cerebellar component was associated with visuomotor ability. Our results support the parieto-frontal integration theory of intelligence by demonstrating how each core region for intelligence works in concert with other regions. In addition, we revealed how the cerebellum is associated with intelligence and cognitive functions.

  4. Normalizing Chemical Reaction Networks by Confluent Structural Simplification

    OpenAIRE

    Madelaine , Guillaume; Tonello , Elisa; Lhoussaine , Cédric; Niehren , Joachim

    2016-01-01

    International audience; Reaction networks can be simplified by eliminating linear intermediate species in partial steady states. In this paper, we study the question whether this rewrite procedure is confluent, so that for any given reaction network, a unique normal form will be obtained independently of the elimination order. We first contribute a counter example which shows that different normal forms of the same network may indeed have different structures. The problem is that different “d...

  5. Structuring evolution: biochemical networks and metabolic diversification in birds.

    Science.gov (United States)

    Morrison, Erin S; Badyaev, Alexander V

    2016-08-25

    Recurrence and predictability of evolution are thought to reflect the correspondence between genomic and phenotypic dimensions of organisms, and the connectivity in deterministic networks within these dimensions. Direct examination of the correspondence between opportunities for diversification imbedded in such networks and realized diversity is illuminating, but is empirically challenging because both the deterministic networks and phenotypic diversity are modified in the course of evolution. Here we overcome this problem by directly comparing the structure of a "global" carotenoid network - comprising of all known enzymatic reactions among naturally occurring carotenoids - with the patterns of evolutionary diversification in carotenoid-producing metabolic networks utilized by birds. We found that phenotypic diversification in carotenoid networks across 250 species was closely associated with enzymatic connectivity of the underlying biochemical network - compounds with greater connectivity occurred the most frequently across species and were the hotspots of metabolic pathway diversification. In contrast, we found no evidence for diversification along the metabolic pathways, corroborating findings that the utilization of the global carotenoid network was not strongly influenced by history in avian evolution. The finding that the diversification in species-specific carotenoid networks is qualitatively predictable from the connectivity of the underlying enzymatic network points to significant structural determinism in phenotypic evolution.

  6. STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD

    Directory of Open Access Journals (Sweden)

    Karna Wijaya

    2010-06-01

    Full Text Available The theoretical study of double protons migration mechanism on acetic acid-water and acetic acid-ammonia associations has been carried out. The research covered determinations the reactant, transition state and product structures. To gain the goal, the research was conducted in three steps, i.e. (i designing the reactant, transition state and product models, (ii optimizing of structures, and (iii calculating of their uncorrected total energy and frequencies with ab initio methods (basis set 6-31G**. All calculations were performed using Hyperchem ver 5.0 for Windows and Gaussian 94W package program. The computational study result showed that the calculated structures were in good agreement with the hypothetical structures.   Keywords: double protons migration, acetic acid, water, ammonia, molecular mechanics and ab-initio

  7. Information Propagation in Complex Networks : Structures and Dynamics

    NARCIS (Netherlands)

    Märtens, M.

    2018-01-01

    This thesis is a contribution to a deeper understanding of how information propagates and what this process entails. At its very core is the concept of the network: a collection of nodes and links, which describes the structure of the systems under investigation. The network is a mathematical model

  8. Structural dimensions of knowledge-action networks for sustainability

    Science.gov (United States)

    Tischa A. Munoz; B.B. Cutts

    2016-01-01

    Research on the influence of social network structure over flows of knowledge in support of sustainability governance and action has recently flourished. These studies highlight three challenges to evaluating knowledge-action networks: first, defining boundaries; second, characterizing power distributions; and third, identifying obstacles to knowledge sharing and...

  9. Chinese lexical networks: The structure, function and formation

    Science.gov (United States)

    Li, Jianyu; Zhou, Jie; Luo, Xiaoyue; Yang, Zhanxin

    2012-11-01

    In this paper Chinese phrases are modeled using complex networks theory. We analyze statistical properties of the networks and find that phrase networks display some important features: not only small world and the power-law distribution, but also hierarchical structure and disassortative mixing. These statistical traits display the global organization of Chinese phrases. The origin and formation of such traits are analyzed from a macroscopic Chinese culture and philosophy perspective. It is interesting to find that Chinese culture and philosophy may shape the formation and structure of Chinese phrases. To uncover the structural design principles of networks, network motif patterns are studied. It is shown that they serve as basic building blocks to form the whole phrase networks, especially triad 38 (feed forward loop) plays a more important role in forming most of the phrases and other motifs. The distinct structure may not only keep the networks stable and robust, but also be helpful for information processing. The results of the paper can give some insight into Chinese language learning and language acquisition. It strengthens the idea that learning the phrases helps to understand Chinese culture. On the other side, understanding Chinese culture and philosophy does help to learn Chinese phrases. The hub nodes in the networks show the close relationship with Chinese culture and philosophy. Learning or teaching the hub characters, hub-linking phrases and phrases which are meaning related based on motif feature should be very useful and important for Chinese learning and acquisition.

  10. Finding the core: Network structure in interbank markets

    NARCIS (Netherlands)

    van Lelyveld, I.; in 't Veld, D.

    2012-01-01

    This paper investigates the network structure of interbank markets, which has proved to be important for financial stability during the crisis. First, we describe and map the interbank network in the Netherlands, an exception in the literature because of its small and open banking environment.

  11. Structure and Function of Task-Oriented Social Networks

    Science.gov (United States)

    2015-01-05

    This is the final report on our AFOSR grant titled Structure and Function of Task-Oriented Social Networks . The goal of this project supported by the grant was to integrate social networks with other empirical data in task oriented projects, in particular open source software projects.

  12. Sensitivity of chemical reaction networks: a structural approach. 1. Examples and the carbon metabolic network.

    Science.gov (United States)

    Mochizuki, Atsushi; Fiedler, Bernold

    2015-02-21

    In biological cells, chemical reaction pathways lead to complex network systems like metabolic networks. One experimental approach to the dynamics of such systems examines their "sensitivity": each enzyme mediating a reaction in the system is increased/decreased or knocked out separately, and the responses in the concentrations of chemicals or their fluxes are observed. In this study, we present a mathematical method, named structural sensitivity analysis, to determine the sensitivity of reaction systems from information on the network alone. We investigate how the sensitivity responses of chemicals in a reaction network depend on the structure of the network, and on the position of the perturbed reaction in the network. We establish and prove some general rules which relate the sensitivity response to the structure of the underlying network. We describe a hierarchical pattern in the flux response which is governed by branchings in the network. We apply our method to several hypothetical and real life chemical reaction networks, including the metabolic network of the Escherichia coli TCA cycle. Copyright © 2014 Elsevier Ltd. All rights reserved.

  13. Mesoscopic structure conditions the emergence of cooperation on social networks

    Energy Technology Data Exchange (ETDEWEB)

    Lozano, S.; Arenas, A.; Sanchez, A.

    2008-12-01

    We study the evolutionary Prisoner's Dilemma on two social networks substrates obtained from actual relational data. We find very different cooperation levels on each of them that cannot be easily understood in terms of global statistical properties of both networks. We claim that the result can be understood at the mesoscopic scale, by studying the community structure of the networks. We explain the dependence of the cooperation level on the temptation parameter in terms of the internal structure of the communities and their interconnections. We then test our results on community-structured, specifically designed artificial networks, finding a good agreement with the observations in both real substrates. Our results support the conclusion that studies of evolutionary games on model networks and their interpretation in terms of global properties may not be sufficient to study specific, real social systems. Further, the study allows us to define new quantitative parameters that summarize the mesoscopic structure of any network. In addition, the community perspective may be helpful to interpret the origin and behavior of existing networks as well as to design structures that show resilient cooperative behavior.

  14. Structural Changes in Online Discussion Networks

    DEFF Research Database (Denmark)

    Yang, Yang; Medaglia, Rony

    2014-01-01

    Social networking platforms in China provide a hugely interesting and relevant source for understanding dynamics of online discussions in a unique socio-cultural and institutional environment. This paper investigates the evolution of patterns of similar-minded and different-minded interactions over...

  15. STRUCTURAL ANALYSIS OF EXISTING ROAD NETWORKS OF ...

    African Journals Online (AJOL)

    Osondu

    2013-01-15

    Jan 15, 2013 ... Abstract. Road has been described as the life-blood of human civilisation. Social interaction and economic prosperity in space have been shaped by the road networks both at intra and inter regional levels. Consequently, it is regarded as one of the most important indices of economic, social and ...

  16. The network of collaboration among rappers and its community structure

    Science.gov (United States)

    Smith, Reginald D.

    2006-02-01

    The social network formed by the collaboration between rappers is studied using standard statistical techniques for analysing complex networks. In addition, the community structure of the rap music community is analysed using a new method that uses weighted edges to determine which connections are most important and revealing among all the communities. The results of this method as well as possible reasons for the structure of the rap music community are discussed.

  17. Synthesis, structure, and properties of a series of chiral tweezer-diamine complexes consisting of an achiral zinc(II) bisporphyrin host and chiral diamine guest: induction and rationalization of supramolecular chirality.

    Science.gov (United States)

    Brahma, Sanfaori; Ikbal, Sk Asif; Rath, Sankar Prasad

    2014-01-06

    We report here the synthesis, structure, and spectroscopic properties of a series of supramolecular chiral 1:1 tweezer-diamine complexes consisting of an achiral Zn(II) bisporphyrin (Zn2DPO) host and five different chiral diamine guests, namely, (R)-diaminopropane (DAP), (1S,2S)-diaminocyclohexane (CHDA), (S)-phenylpropane diamine (PPDA), (S)-phenyl ethylenediamine (PEDA), and (1R,2R)-diphenylethylene diamine (DPEA). The solid-state structures are preserved in solution, as reflected in their (1)H NMR spectra, which also revealed the remarkably large upfield shifts of the NH2 guest protons with the order Zn2DPO·DAP > Zn2DPO·CHDA > Zn2DPO·PPDA> Zn2DPO·PEDA ≫ Zn2DPO·DPEA, which happens to be the order of binding constants of the respective diamines with Zn2DPO. As the bulk of the substituent at the chiral center of the guest ligand increases, the Zn-Nax distance of the tweezer-diamine complex also increases, which eventually lowers the binding of the guest ligand toward the host. Also, the angle between the two porphyrin rings gradually increases with increasing bulk of the guest in order to accommodate the guest within the bisporphyrin cavity with minimal steric clash. The notably high amplitude bisignate CD signal response by Zn2DPO·DAP, Zn2DPO·CHDA, and Zn2DPO·PPDA can be ascribed to the complex's high stability and the formation of a unidirectional screw as observed in the X-ray structures of the complexes. A relatively lower value of CD amplitude shown by Zn2DPO·PEDA is due to the lower stability of the complex. The projection of the diamine binding sites of the chiral guest would make the two porphyrin macrocycles oriented in either a clockwise or anticlockwise direction in order to minimize host-guest steric clash. In sharp contrast, Zn2DPO·DPEA shows a very low amplitude bisignate CD signal due to the presence of both left- (dictated by the pre-existing chirality of (1R,2R)-DPEA) and right-handed screws (dictated by the steric differentiation at

  18. Disentangling bipartite and core-periphery structure in financial networks

    International Nuclear Information System (INIS)

    Barucca, Paolo; Lillo, Fabrizio

    2016-01-01

    A growing number of systems are represented as networks whose architecture conveys significant information and determines many of their properties. Examples of network architecture include modular, bipartite, and core-periphery structures. However inferring the network structure is a non trivial task and can depend sometimes on the chosen null model. Here we propose a method for classifying network structures and ranking its nodes in a statistically well-grounded fashion. The method is based on the use of Belief Propagation for learning through Entropy Maximization on both the Stochastic Block Model (SBM) and the degree-corrected Stochastic Block Model (dcSBM). As a specific application we show how the combined use of the two ensembles—SBM and dcSBM—allows to disentangle the bipartite and the core-periphery structure in the case of the e-MID interbank network. Specifically we find that, taking into account the degree, this interbank network is better described by a bipartite structure, while using the SBM the core-periphery structure emerges only when data are aggregated for more than a week.

  19. Structural stability of interaction networks against negative external fields

    Science.gov (United States)

    Yoon, S.; Goltsev, A. V.; Mendes, J. F. F.

    2018-04-01

    We explore structural stability of weighted and unweighted networks of positively interacting agents against a negative external field. We study how the agents support the activity of each other to confront the negative field, which suppresses the activity of agents and can lead to collapse of the whole network. The competition between the interactions and the field shape the structure of stable states of the system. In unweighted networks (uniform interactions) the stable states have the structure of k -cores of the interaction network. The interplay between the topology and the distribution of weights (heterogeneous interactions) impacts strongly the structural stability against a negative field, especially in the case of fat-tailed distributions of weights. We show that apart from critical slowing down there is also a critical change in the system structure that precedes the network collapse. The change can serve as an early warning of the critical transition. To characterize changes of network structure we develop a method based on statistical analysis of the k -core organization and so-called "corona" clusters belonging to the k -cores.

  20. Cognitive and Social Structure of the Elite Collaboration Network of Astrophysics: A Case Study on Shifting Network Structures

    Science.gov (United States)

    Heidler, Richard

    2011-01-01

    Scientific collaboration can only be understood along the epistemic and cognitive grounding of scientific disciplines. New scientific discoveries in astrophysics led to a major restructuring of the elite network of astrophysics. To study the interplay of the epistemic grounding and the social network structure of a discipline, a mixed-methods…

  1. Community structures and role detection in music networks

    Science.gov (United States)

    Teitelbaum, T.; Balenzuela, P.; Cano, P.; Buldú, Javier M.

    2008-12-01

    We analyze the existence of community structures in two different social networks using data obtained from similarity and collaborative features between musical artists. Our analysis reveals some characteristic organizational patterns and provides information about the driving forces behind the growth of the networks. In the similarity network, we find a strong correlation between clusters of artists and musical genres. On the other hand, the collaboration network shows two different kinds of communities: rather small structures related to music bands and geographic zones, and much bigger communities built upon collaborative clusters with a high number of participants related through the period the artists were active. Finally, we detect the leading artists inside their corresponding communities and analyze their roles in the network by looking at a few topological properties of the nodes.

  2. Ranking influential nodes in complex networks with structural holes

    Science.gov (United States)

    Hu, Ping; Mei, Ting

    2018-01-01

    Ranking influential nodes in complex networks is of great theoretical and practical significance to ensure the safe operations of networks. In view of the important role structural hole nodes usually play in information spreading in complex networks, we propose a novel ranking method of influential nodes using structural holes called E-Burt method, which can be applied to weighted networks. This method fully takes into account the total connectivity strengths of the node in its local scope, the number of the connecting edges and the distributions of the total connectivity strengths on its connecting edges. The simulation results on the susceptible-infectious-recovered (SIR) dynamics suggest that the proposed E-Burt method can rank influential nodes more effectively and accurately in complex networks.

  3. Exponential random graph models for networks with community structure.

    Science.gov (United States)

    Fronczak, Piotr; Fronczak, Agata; Bujok, Maksymilian

    2013-09-01

    Although the community structure organization is an important characteristic of real-world networks, most of the traditional network models fail to reproduce the feature. Therefore, the models are useless as benchmark graphs for testing community detection algorithms. They are also inadequate to predict various properties of real networks. With this paper we intend to fill the gap. We develop an exponential random graph approach to networks with community structure. To this end we mainly built upon the idea of blockmodels. We consider both the classical blockmodel and its degree-corrected counterpart and study many of their properties analytically. We show that in the degree-corrected blockmodel, node degrees display an interesting scaling property, which is reminiscent of what is observed in real-world fractal networks. A short description of Monte Carlo simulations of the models is also given in the hope of being useful to others working in the field.

  4. Modeling Temporal Evolution and Multiscale Structure in Networks

    DEFF Research Database (Denmark)

    Herlau, Tue; Mørup, Morten; Schmidt, Mikkel Nørgaard

    2013-01-01

    Many real-world networks exhibit both temporal evolution and multiscale structure. We propose a model for temporally correlated multifurcating hierarchies in complex networks which jointly capture both effects. We use the Gibbs fragmentation tree as prior over multifurcating trees and a change......-point model to account for the temporal evolution of each vertex. We demonstrate that our model is able to infer time-varying multiscale structure in synthetic as well as three real world time-evolving complex networks. Our modeling of the temporal evolution of hierarchies brings new insights...

  5. The structure of complex networks theory and applications

    CERN Document Server

    Estrada, Ernesto

    2012-01-01

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

  6. Validation of network communicability metrics for the analysis of brain structural networks.

    Directory of Open Access Journals (Sweden)

    Jennifer Andreotti

    Full Text Available Computational network analysis provides new methods to analyze the brain's structural organization based on diffusion imaging tractography data. Networks are characterized by global and local metrics that have recently given promising insights into diagnosis and the further understanding of psychiatric and neurologic disorders. Most of these metrics are based on the idea that information in a network flows along the shortest paths. In contrast to this notion, communicability is a broader measure of connectivity which assumes that information could flow along all possible paths between two nodes. In our work, the features of network metrics related to communicability were explored for the first time in the healthy structural brain network. In addition, the sensitivity of such metrics was analysed using simulated lesions to specific nodes and network connections. Results showed advantages of communicability over conventional metrics in detecting densely connected nodes as well as subsets of nodes vulnerable to lesions. In addition, communicability centrality was shown to be widely affected by the lesions and the changes were negatively correlated with the distance from lesion site. In summary, our analysis suggests that communicability metrics that may provide an insight into the integrative properties of the structural brain network and that these metrics may be useful for the analysis of brain networks in the presence of lesions. Nevertheless, the interpretation of communicability is not straightforward; hence these metrics should be used as a supplement to the more standard connectivity network metrics.

  7. Fragmented Romanian Sociology: Growth and Structure of the Collaboration Network

    Science.gov (United States)

    Hâncean, Marian-Gabriel; Perc, Matjaž; Vlăsceanu, Lazăr

    2014-01-01

    Structural patterns in collaboration networks are essential for understanding how new ideas, research practices, innovation or cooperation circulate and develop within academic communities and between and within university departments. In our research, we explore and investigate the structure of the collaboration network formed by the academics working full-time within all the 17 sociology departments across Romania. We show that the collaboration network is sparse and fragmented, and that it constitutes an environment that does not promote the circulation of new ideas and innovation within the field. Although recent years have witnessed an increase in the productivity of Romanian sociologists, there is still ample room for improvement in terms of the interaction infrastructure that ought to link individuals together so that they could maximize their potentials. We also fail to discern evidence in favor of the Matthew effect governing the growth of the network, which suggests scientific success and productivity are not rewarded. Instead, the structural properties of the collaboration network are partly those of a core-periphery network, where the spread of innovation and change can be explained by structural equivalence rather than by interpersonal influence models. We also provide support for the idea that, within the observed network, collaboration is the product of homophily rather than prestige effects. Further research on the subject based on data from other countries in the region is needed to place our results in a comparative framework, in particular to discern whether the behavior of the Romanian sociologist community is unique or rather common. PMID:25409180

  8. Fragmented Romanian sociology: growth and structure of the collaboration network.

    Science.gov (United States)

    Hâncean, Marian-Gabriel; Perc, Matjaž; Vlăsceanu, Lazăr

    2014-01-01

    Structural patterns in collaboration networks are essential for understanding how new ideas, research practices, innovation or cooperation circulate and develop within academic communities and between and within university departments. In our research, we explore and investigate the structure of the collaboration network formed by the academics working full-time within all the 17 sociology departments across Romania. We show that the collaboration network is sparse and fragmented, and that it constitutes an environment that does not promote the circulation of new ideas and innovation within the field. Although recent years have witnessed an increase in the productivity of Romanian sociologists, there is still ample room for improvement in terms of the interaction infrastructure that ought to link individuals together so that they could maximize their potentials. We also fail to discern evidence in favor of the Matthew effect governing the growth of the network, which suggests scientific success and productivity are not rewarded. Instead, the structural properties of the collaboration network are partly those of a core-periphery network, where the spread of innovation and change can be explained by structural equivalence rather than by interpersonal influence models. We also provide support for the idea that, within the observed network, collaboration is the product of homophily rather than prestige effects. Further research on the subject based on data from other countries in the region is needed to place our results in a comparative framework, in particular to discern whether the behavior of the Romanian sociologist community is unique or rather common.

  9. Structural simplification of chemical reaction networks in partial steady states.

    Science.gov (United States)

    Madelaine, Guillaume; Lhoussaine, Cédric; Niehren, Joachim; Tonello, Elisa

    2016-11-01

    We study the structural simplification of chemical reaction networks with partial steady state semantics assuming that the concentrations of some but not all species are constant. We present a simplification rule that can eliminate intermediate species that are in partial steady state, while preserving the dynamics of all other species. Our simplification rule can be applied to general reaction networks with some but few restrictions on the possible kinetic laws. We can also simplify reaction networks subject to conservation laws. We prove that our simplification rule is correct when applied to a module of a reaction network, as long as the partial steady state is assumed with respect to the complete network. Michaelis-Menten's simplification rule for enzymatic reactions falls out as a special case. We have implemented an algorithm that applies our simplification rules repeatedly and applied it to reaction networks from systems biology. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  10. Improving the Reliability of Network Metrics in Structural Brain Networks by Integrating Different Network Weighting Strategies into a Single Graph

    Directory of Open Access Journals (Sweden)

    Stavros I. Dimitriadis

    2017-12-01

    Full Text Available Structural brain networks estimated from diffusion MRI (dMRI via tractography have been widely studied in healthy controls and patients with neurological and psychiatric diseases. However, few studies have addressed the reliability of derived network metrics both node-specific and network-wide. Different network weighting strategies (NWS can be adopted to weight the strength of connection between two nodes yielding structural brain networks that are almost fully-weighted. Here, we scanned five healthy participants five times each, using a diffusion-weighted MRI protocol and computed edges between 90 regions of interest (ROI from the Automated Anatomical Labeling (AAL template. The edges were weighted according to nine different methods. We propose a linear combination of these nine NWS into a single graph using an appropriate diffusion distance metric. We refer to the resulting weighted graph as an Integrated Weighted Structural Brain Network (ISWBN. Additionally, we consider a topological filtering scheme that maximizes the information flow in the brain network under the constraint of the overall cost of the surviving connections. We compared each of the nine NWS and the ISWBN based on the improvement of: (a intra-class correlation coefficient (ICC of well-known network metrics, both node-wise and per network level; and (b the recognition accuracy of each subject compared to the remainder of the cohort, as an attempt to access the uniqueness of the structural brain network for each subject, after first applying our proposed topological filtering scheme. Based on a threshold where the network level ICC should be >0.90, our findings revealed that six out of nine NWS lead to unreliable results at the network level, while all nine NWS were unreliable at the node level. In comparison, our proposed ISWBN performed as well as the best performing individual NWS at the network level, and the ICC was higher compared to all individual NWS at the node

  11. Conversation practices and network structure in Twitter

    DEFF Research Database (Denmark)

    Rossi, Luca; Magnani, Matteo

    2012-01-01

    the participation in the same hashtag based conversation change the follower list of the participants? Is it possible to point out specific social behaviors that would produce a major gain of followers? Our conclusions are based on real data concerning the popular TV show Xfactor, that largely used Twitter......The public by default nature of Twitter messages, together with the adoption of the #hashtag convention led, in few years, to the creation of a digital space able to host worldwide conversation on almost every kind of topic. From major TV shows to Natural disasters there is no contemporary event...... that does not have its own #hashtag to gather together the ongoing Twitter conversation. These topical discussions take place outside of the Twitter network made of followers and friends. Nevertheless this topical network is where many of the most studied phenomena take place. Therefore Twitter based...

  12. "Supramolecular" assembly of gold nanorods end-terminated with polymer "pom-poms": effect of pom-pom structure on the association modes.

    Science.gov (United States)

    Nie, Zhihong; Fava, Daniele; Rubinstein, Michael; Kumacheva, Eugenia

    2008-03-19

    We report a predefined self-organization of gold nanorods (NRs) end-terminated with multiple polymer arms ("pom-poms") in higher-order structures. The assembly of polymer-tethered NRs was controlled by changing the structure of the polymer pom-poms. We show that the variation in the molecular weight of the polymer molecules and their relative location with respect to the long side of the NRs resulted in two competing association modes of the nanorods, that is, their side-by-side and end-to-end assembly, and produced bundles, chains, rings, and bundled chains of the NRs. The superposition of the two variables controlling the organization of NRs allowed us to create a map showing the variation in the longitudinal plasmonic bands of the NRs achieved by their self-assembly.

  13. Gel sculpture: moldable, load-bearing and self-healing non-polymeric supramolecular gel derived from a simple organic salt.

    Science.gov (United States)

    Sahoo, Pathik; Sankolli, Ravish; Lee, Hee-Young; Raghavan, Srinivasa R; Dastidar, Parthasarathi

    2012-06-25

    An easy access to a library of simple organic salts derived from tert-butoxycarbonyl (Boc)-protected L-amino acids and two secondary amines (dicyclohexyl- and dibenzyl amine) are synthesized following a supramolecular synthon rationale to generate a new series of low molecular weight gelators (LMWGs). Out of the 12 salts that we prepared, the nitrobenzene gel of dicyclohexylammonium Boc-glycinate (GLY.1) displayed remarkable load-bearing, moldable and self-healing properties. These remarkable properties displayed by GLY.1 and the inability to display such properties by its dibenzylammonium counterpart (GLY.2) were explained using microscopic and rheological data. Single crystal structures of eight salts displayed the presence of a 1D hydrogen-bonded network (HBN) that is believed to be important in gelation. Powder X-ray diffraction in combination with the single crystal X-ray structure of GLY.1 clearly established the presence of a 1D hydrogen-bonded network in the xerogel of the nitrobenzene gel of GLY.1. The fact that such remarkable properties arising from an easily accessible (salt formation) small molecule are due to supramolecular (non-covalent) interactions is quite intriguing and such easily synthesizable materials may be useful in stress-bearing and other applications. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Stabilization of reactive species by supramolecular encapsulation.

    Science.gov (United States)

    Galan, Albano; Ballester, Pablo

    2016-03-21

    Molecular containers have attracted the interest of supramolecular chemists since the early beginnings of the field. Cavitands' inner cavities were quickly exploited by Cram and Warmuth to construct covalent containers able to stabilize and assist the characterization of short-lived reactive species such as cyclobutadiene or o-benzyne. Since then, more complex molecular architectures have been prepared able to store and isolate a myriad of fleeting species (i.e. organometallic compounds, cationic species, radical initiators…). In this review we cover selected examples of the stabilization of reactive species by encapsulation in molecular containers from the first reports of covalent containers described by Cram et al. to the most recent examples of containers with self-assembled structure (metal coordination cages and hydrogen bonded capsules). Finally, we briefly review examples reported by Rebek et al. in which elusive reaction intermediates could be detected in the inner cavities of self-folding resorcin[4]arene cavitands by the formation of covalent host-guest complexes. The utilization of encapsulated reactive species in catalysis or synthesis is not covered.

  15. A multifunctional supramolecular hydrogel: preparation, properties and molecular assembly.

    Science.gov (United States)

    Wang, Lin; Shi, Xuefeng; Wu, Yaqian; Zhang, Jian; Zhu, Yuejun; Wang, Jinben

    2018-01-24

    A novel supramolecular hydrogel was designed and constructed by molecular self-assembly of a cationic gemini surfactant, 1,3-bis(N,N-dimethyl-N-cetylammonium)-2-propylacrylate dibromide (AGC 16 ), and an anionic aromatic compound, trisodium 1,3,6-naphthalenetrisulfonate (NTS). Owing to its unique structure, the hydrogel (abbreviated as AGC 16 /NTS) has the potential to be used as a multifunctional drug delivery system. The structure and properties of AGC 16 /NTS were characterized by rheological measurements, differential scanning calorimetry, variable-temperature 1 H nuclear magnetic resonance, ultraviolet-visible spectroscopy, variable-temperature fluorescence emission spectroscopy, cryogenic scanning electron microscopy, transmission electron microscopy and X-ray diffraction methods. The rheological and DSC analysis results revealed that the gel AGC 16 /NTS was formed below 57 °C. It was found from UV-vis, fluorescence and 1 H NMR spectroscopy characterization that aromatic π-π stacking and hydrophobic forces were indispensable to the formation of AGC 16 /NTS. The Cryo-SEM and TEM observation results indicated that gelators AGC 16 and NTS self-assembled into one-dimensional fibers which further tightly intertwined to form a three-dimensional network structure. Based on the spectroscopic data and X-ray diffraction measurement results, a self-assembly model was proposed, helping to further understand the molecular self-assembly mechanism of AGC 16 /NTS. It was also found that the electrostatic force, hydrophobic force and π-π interaction were the three main driving forces for the gelation. The multiple non-covalent interactions between AGC 16 and NTS endowed the hydrogel with excellent performance when the hydrogel was used as a carrier for drug delivery, due to multiple micro-domains within the same gel system. We further investigated the encapsulation and releasing properties of the hydrogel, using the hydrophobic model drug curcumin (Cur) and the model

  16. Profiling core-periphery network structure by random walkers

    Science.gov (United States)

    Rossa, Fabio Della; Dercole, Fabio; Piccardi, Carlo

    2013-01-01

    Disclosing the main features of the structure of a network is crucial to understand a number of static and dynamic properties, such as robustness to failures, spreading dynamics, or collective behaviours. Among the possible characterizations, the core-periphery paradigm models the network as the union of a dense core with a sparsely connected periphery, highlighting the role of each node on the basis of its topological position. Here we show that the core-periphery structure can effectively be profiled by elaborating the behaviour of a random walker. A curve—the core-periphery profile—and a numerical indicator are derived, providing a global topological portrait. Simultaneously, a coreness value is attributed to each node, qualifying its position and role. The application to social, technological, economical, and biological networks reveals the power of this technique in disclosing the overall network structure and the peculiar role of some specific nodes. PMID:23507984

  17. Global tree network for computing structures enabling global processing operations

    Science.gov (United States)

    Blumrich; Matthias A.; Chen, Dong; Coteus, Paul W.; Gara, Alan G.; Giampapa, Mark E.; Heidelberger, Philip; Hoenicke, Dirk; Steinmacher-Burow, Burkhard D.; Takken, Todd E.; Vranas, Pavlos M.

    2010-01-19

    A system and method for enabling high-speed, low-latency global tree network communications among processing nodes interconnected according to a tree network structure. The global tree network enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices are included that interconnect the nodes of the tree via links to facilitate performance of low-latency global processing operations at nodes of the virtual tree and sub-tree structures. The global operations performed include one or more of: broadcast operations downstream from a root node to leaf nodes of a virtual tree, reduction operations upstream from leaf nodes to the root node in the virtual tree, and point-to-point message passing from any node to the root node. The global tree network is configurable to provide global barrier and interrupt functionality in asynchronous or synchronized manner, and, is physically and logically partitionable.

  18. Small world network strategies for studying protein structures and binding.

    Science.gov (United States)

    Taylor, Neil R

    2013-01-01

    Small world network concepts provide many new opportunities to investigate the complex three dimensional structures of protein molecules. This mini-review explores the published literature on using small-world network approaches to study protein structure, with emphasis on the different combinations of descriptors that have been tested, on studies involving ligand binding in protein-ligand complexes, and on protein-protein complexes. The benefits and success of small world network approaches, which change the focus from specific interactions to the local environment, even to non-local phenomenon, are described. The purpose is to show the different ways that small world network concepts have been used for building new computational models for studying protein structure and function, and for extending and improving existing modelling approaches.

  19. Detecting the overlapping and hierarchical community structure in complex networks

    International Nuclear Information System (INIS)

    Lancichinetti, Andrea; Fortunato, Santo; Kertesz, Janos

    2009-01-01

    Many networks in nature, society and technology are characterized by a mesoscopic level of organization, with groups of nodes forming tightly connected units, called communities or modules, that are only weakly linked to each other. Uncovering this community structure is one of the most important problems in the field of complex networks. Networks often show a hierarchical organization, with communities embedded within other communities; moreover, nodes can be shared between different communities. Here, we present the first algorithm that finds both overlapping communities and the hierarchical structure. The method is based on the local optimization of a fitness function. Community structure is revealed by peaks in the fitness histogram. The resolution can be tuned by a parameter enabling different hierarchical levels of organization to be investigated. Tests on real and artificial networks give excellent results.

  20. Structural Quality of Service in Large-Scale Networks

    DEFF Research Database (Denmark)

    Pedersen, Jens Myrup

    Digitalization has created the base for co-existence and convergence in communications, leading to an increasing use of multi service networks. This is for example seen in the Fiber To The Home implementations, where a single fiber is used for virtually all means of communication, including TV......, telephony and data. To meet the requirements of the different applications, and to handle the increased vulnerability to failures, the ability to design robust networks providing good Quality of Service is crucial. However, most planning of large-scale networks today is ad-hoc based, leading to highly...... complex networks lacking predictability and global structural properties. The thesis applies the concept of Structural Quality of Service to formulate desirable global properties, and it shows how regular graph structures can be used to obtain such properties....

  1. MRI of neuronal network structure, function, and plasticity.

    Science.gov (United States)

    Voss, Henning U; Schiff, Nicholas D

    2009-01-01

    We review two complementary MRI imaging modalities to characterize structure and function of neuronal networks in the human brain, and their application to subjects with severe brain injury. The structural imaging modality, diffusion tensor imaging, is based on imaging the diffusion of water protons in the brain parenchyma. From the diffusion tensor, several quantities characterizing fiber structure in the brain can be derived. The principal direction of the diffusion tensor has been found to depend on the fiber direction of myelinated axons. It can be used for white matter fiber tracking. The anisotropy (or directional dependence) of diffusion has been shown to be sensitive to developmental as well as white matter changes during training and recovery from brain injury. The functional MRI imaging modality, resting state fMRI, concerns the functional connectivity of neuronal networks rather than their anatomical structure. Subjects undergo a conventional fMRI imaging protocol without performing specific tasks. Various resting state network patterns can be computed by algorithms that reveal correlations in the fMRI signal. Often, thalamic structures are involved, suggesting that resting state fMRI could reflect global brain network functionality. Clinical applications of resting state fMRI have been reported, in particular relating signal abnormalities to neurodegenerative processes. To better understand to which degree resting state patterns reflect neuronal network function, we are comparing network patterns of normal subjects with those having severe brain lesions in a small pilot study.

  2. Structure of Small World Innovation Network and Learning Performance

    Directory of Open Access Journals (Sweden)

    Shuang Song

    2014-01-01

    Full Text Available This paper examines the differences of learning performance of 5 MNCs (multinational corporations that filed the largest number of patents in China. We establish the innovation network with the patent coauthorship data by these 5 MNCs and classify the networks by the tail of distribution curve of connections. To make a comparison of the learning performance of these 5 MNCs with differing network structures, we develop an organization learning model by regarding the reality as having m dimensions, which denotes the heterogeneous knowledge about the reality. We further set n innovative individuals that are mutually interactive and own unique knowledge about the reality. A longer (shorter distance between the knowledge of the individual and the reality denotes a lower (higher knowledge level of that individual. Individuals interact with and learn from each other within the small-world network. By making 1,000 numerical simulations and averaging the simulated results, we find that the differing structure of the small-world network leads to the differences of learning performance between these 5 MNCs. The network monopolization negatively impacts and network connectivity positively impacts learning performance. Policy implications in the conclusion section suggest that to improve firm learning performance, it is necessary to establish a flat and connective network.

  3. An automated approach to network features of protein structure ensembles

    Science.gov (United States)

    Bhattacharyya, Moitrayee; Bhat, Chanda R; Vishveshwara, Saraswathi

    2013-01-01

    Network theory applied to protein structures provides insights into numerous problems of biological relevance. The explosion in structural data available from PDB and simulations establishes a need to introduce a standalone-efficient program that assembles network concepts/parameters under one hood in an automated manner. Herein, we discuss the development/application of an exhaustive, user-friendly, standalone program package named PSN-Ensemble, which can handle structural ensembles generated through molecular dynamics (MD) simulation/NMR studies or from multiple X-ray structures. The novelty in network construction lies in the explicit consideration of side-chain interactions among amino acids. The program evaluates network parameters dealing with topological organization and long-range allosteric communication. The introduction of a flexible weighing scheme in terms of residue pairwise cross-correlation/interaction energy in PSN-Ensemble brings in dynamical/chemical knowledge into the network representation. Also, the results are mapped on a graphical display of the structure, allowing an easy access of network analysis to a general biological community. The potential of PSN-Ensemble toward examining structural ensemble is exemplified using MD trajectories of an ubiquitin-conjugating enzyme (UbcH5b). Furthermore, insights derived from network parameters evaluated using PSN-Ensemble for single-static structures of active/inactive states of β2-adrenergic receptor and the ternary tRNA complexes of tyrosyl tRNA synthetases (from organisms across kingdoms) are discussed. PSN-Ensemble is freely available from http://vishgraph.mbu.iisc.ernet.in/PSN-Ensemble/psn_index.html. PMID:23934896

  4. Comparison and validation of community structures in complex networks

    Science.gov (United States)

    Gustafsson, Mika; Hörnquist, Michael; Lombardi, Anna

    2006-07-01

    The issue of partitioning a network into communities has attracted a great deal of attention recently. Most authors seem to equate this issue with the one of finding the maximum value of the modularity, as defined by Newman. Since the problem formulated this way is believed to be NP-hard, most effort has gone into the construction of search algorithms, and less to the question of other measures of community structures, similarities between various partitionings and the validation with respect to external information. Here we concentrate on a class of computer generated networks and on three well-studied real networks which constitute a bench-mark for network studies; the karate club, the US college football teams and a gene network of yeast. We utilize some standard ways of clustering data (originally not designed for finding community structures in networks) and show that these classical methods sometimes outperform the newer ones. We discuss various measures of the strength of the modular structure, and show by examples features and drawbacks. Further, we compare different partitions by applying some graph-theoretic concepts of distance, which indicate that one of the quality measures of the degree of modularity corresponds quite well with the distance from the true partition. Finally, we introduce a way to validate the partitionings with respect to external data when the nodes are classified but the network structure is unknown. This is here possible since we know everything of the computer generated networks, as well as the historical answer to how the karate club and the football teams are partitioned in reality. The partitioning of the gene network is validated by use of the Gene Ontology database, where we show that a community in general corresponds to a biological process.

  5. Supramolecular [60]fullerene liquid crystals formed by self-organized two-dimensional crystals.

    Science.gov (United States)

    Zhang, Xiaoyan; Hsu, Chih-Hao; Ren, Xiangkui; Gu, Yan; Song, Bo; Sun, Hao-Jan; Yang, Shuang; Chen, Erqiang; Tu, Yingfeng; Li, Xiaohong; Yang, Xiaoming; Li, Yaowen; Zhu, Xiulin

    2015-01-02

    Fullerene-based liquid crystalline materials have both the excellent optical and electrical properties of fullerene and the self-organization and external-field-responsive properties of liquid crystals (LCs). Herein, we demonstrate a new family of thermotropic [60]fullerene supramolecular LCs with hierarchical structures. The [60]fullerene dyads undergo self-organization driven by π-π interactions to form triple-layer two-dimensional (2D) fullerene crystals sandwiched between layers of alkyl chains. The lamellar packing of 2D crystals gives rise to the formation of supramolecular LCs. This design strategy should be applicable to other molecules and lead to an enlarged family of 2D crystals and supramolecular liquid crystals. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Seeded on-surface supramolecular growth for large area conductive donor-acceptor assembly.

    Science.gov (United States)

    Goudappagouda; Chithiravel, Sundaresan; Krishnamoorthy, Kothandam; Gosavi, Suresh W; Babu, Sukumaran Santhosh

    2015-07-04

    Charge transport features of organic semiconductor assemblies are of paramount importance. However, large-area extended supramolecular structures of donor-acceptor combinations with controlled self-assembly pathways are hardly accessible. In this context, as a representative example, seeded on-surface supramolecular growth of tetrathiafulvalene and tetracyano-p-quinodimethane (TTF-TCNQ) using active termini of solution-formed sheaves has been introduced to form an extended assembly. We demonstrate for the first time, the creation of a large-area donor-acceptor assembly on the surface, which is practically very tedious, using a seeded, evaporation-assisted growth process. The excellent molecular ordering in this assembly is substantiated by its good electrical conductivity (~10⁻² S cm⁻¹). The on-surface assembly via both internally formed and externally added sheaf-like seeds open new pathways in supramolecular chemistry and device applications.

  7. Developing a robust wireless sensor network structure for environmental sensing

    Science.gov (United States)

    Zhang, Z.; Oroza, C.; Glaser, S. D.; Bales, R. C.; Conklin, M. H.

    2013-12-01

    The American River Hydrologic Observatory is being strategically deployed as a real-time ground-based measurement network that delivers accurate and timely information on snow conditions and other hydrologic attributes with a previously unheard of granularity of time and space. The basin-scale network involves 18 sub-networks set out at physiographically representative locations spanning the seasonally snow-covered half of the 5000 km2 American river basin. Each sub-network, covering about a 1-km2 area, consists of 10 wirelessly networked sensing nodes that continuously measure and telemeter temperature, and snow depth; plus selected locations are equipped with sensors for relative humidity, solar radiation, and soil moisture at several depths. The sensor locations were chosen to maximize the variance sampled for snow depth within the basin. Network design and deployment involves an iterative but efficient process. After sensor-station locations are determined, a robust network of interlinking sensor stations and signal repeaters must be constructed to route sensor data to a central base station with a two-way communicable data uplink. Data can then be uploaded from site to remote servers in real time through satellite and cell modems. Signal repeaters are placed for robustness of a self-healing network with redundant signal paths to the base station. Manual, trial-and-error heuristic approaches for node placement are inefficient and labor intensive. In that approach field personnel must restructure the network in real time and wait for new network statistics to be calculated at the base station before finalizing a placement, acting without knowledge of the global topography or overall network structure. We show how digital elevation plus high-definition aerial photographs to give foliage coverage can optimize planning of signal repeater placements and guarantee a robust network structure prior to the physical deployment. We can also 'stress test' the final network

  8. Structured Wiring Systems: Bringing Sanity to Network Cabling!

    Science.gov (United States)

    Learn, Larry L., Ed.

    1995-01-01

    While most organizations, including libraries, can benefit from a structured wiring system, few likely have the expertise and resources to place, specify, and install network cabling by themselves. This article reviews common wiring plans, addresses basic concepts of structured wiring systems, and discusses the importance and benefits of such a…

  9. A Mapping Between Structural and Functional Brain Networks.

    Science.gov (United States)

    Meier, Jil; Tewarie, Prejaas; Hillebrand, Arjan; Douw, Linda; van Dijk, Bob W; Stufflebeam, Steven M; Van Mieghem, Piet

    2016-05-01

    The relationship between structural and functional brain networks is still highly debated. Most previous studies have used a single functional imaging modality to analyze this relationship. In this work, we use multimodal data, from functional MRI, magnetoencephalography, and diffusion tensor imaging, and assume that there exists a mapping between the connectivity matrices of the resting-state functional and structural networks. We investigate this mapping employing group averaged as well as individual data. We indeed find a significantly high goodness of fit level for this structure-function mapping. Our analysis suggests that a functional connection is shaped by all walks up to the diameter in the structural network in both modality cases. When analyzing the inverse mapping, from function to structure, longer walks in the functional network also seem to possess minor influence on the structural connection strengths. Even though similar overall properties for the structure-function mapping are found for different functional modalities, our results indicate that the structure-function relationship is modality dependent.

  10. Topographic hub maps of the human structural neocortical network

    NARCIS (Netherlands)

    Nijhuis, E.H.J.; van Cappellen van Walsum, Anne-Marie; Norris, David Gordon

    2013-01-01

    Hubs within the neocortical structural network determined by graph theoretical analysis play a crucial role in brain function. We mapped neocortical hubs topographically, using a sample population of 63 young adults. Subjects were imaged with high resolution structural and diffusion weighted

  11. Topographic hub maps of the human structural neocortical network.

    NARCIS (Netherlands)

    Nijhuis, E.H.J.; Cappellen van Walsum, A.M. van; Norris, D.G.

    2013-01-01

    Hubs within the neocortical structural network determined by graph theoretical analysis play a crucial role in brain function. We mapped neocortical hubs topographically, using a sample population of 63 young adults. Subjects were imaged with high resolution structural and diffusion weighted

  12. Control of Cellular Structural Networks Through Unstructured Protein Domains

    Science.gov (United States)

    2016-07-01

    Distribution Unlimited UU UU UU UU 01-07-2016 1-Oct-2009 30-Sep-2015 Final Report: WHITEPAPER ; Research Area 8; Control of cellular structural networks...Projects Office 2150 Shattuck Avenue, Suite 300 Berkeley, CA 94704 -5940 ABSTRACT Final Report: WHITEPAPER ; Research Area 8; Control of cellular structural

  13. TOPICAL REVIEW: Metallo-supramolecular modules as a paradigm for materials science

    Directory of Open Access Journals (Sweden)

    Dirk G Kurth

    2008-01-01

    Full Text Available Metal ion coordination in discrete or extended metallo-supramolecular assemblies offers ample opportunity to fabricate and study devices and materials that are equally important for fundamental research and new technologies. Metal ions embedded in a specific ligand field offer diverse thermodynamic, kinetic, chemical, physical and structural properties that make these systems promising candidates for active components in functional materials. A key challenge is to improve and develop methodologies for placing these active modules in suitable device architectures, such as thin films or mesophases. This review highlights recent developments in extended, polymeric metallo-supramolecular systems and discrete polyoxometalates with an emphasis on materials science.

  14. Preface: special topic on supramolecular self-assembly at surfaces.

    Science.gov (United States)

    Bartels, Ludwig; Ernst, Karl-Heinz; Gao, Hong-Jun; Thiel, Patricia A

    2015-03-14

    Supramolecular self-assembly at surfaces is one of the most exciting and active fields in Surface Science today. Applications can take advantage of two key properties: (i) versatile pattern formation over a broad length scale and (ii) tunability of electronic structure and transport properties, as well as frontier orbital alignment. It provides a new frontier for Chemical Physics as it uniquely combines the versatility of Organic Synthesis and the Physics of Interfaces. The Journal of Chemical Physics is pleased to publish this Special Topic Issue, showcasing recent advances and new directions.

  15. Network construction and structure detection with metagenomic count data.

    Science.gov (United States)

    Liu, Zhenqiu; Lin, Shili; Piantadosi, Steven

    2015-01-01

    The human microbiome plays a critical role in human health. Massive amounts of metagenomic data have been generated with advances in next-generation sequencing technologies that characterize microbial communities via direct isolation and sequencing. How to extract, analyze, and transform these vast amounts of data into useful knowledge is a great challenge to bioinformaticians. Microbial biodiversity research has focused primarily on taxa composition and abundance and less on the co-occurrences among different taxa. However, taxa co-occurrences and their relationships to environmental and clinical conditions are important because network structure may help to understand how microbial taxa function together. We propose a systematic robust approach for bacteria network construction and structure detection using metagenomic count data. Pairwise similarity/distance measures between taxa are proposed by adapting distance measures for samples in ecology. We also extend the sparse inverse covariance approach to a sparse inverse of a similarity matrix from count data for network construction. Our approach is efficient for large metagenomic count data with thousands of bacterial taxa. We evaluate our method with real and simulated data. Our method identifies true and biologically significant network structures efficiently. Network analysis is crucial for detecting subnetwork structures with metagenomic count data. We developed a software tool in MATLAB for network construction and biologically significant module detection. Software MetaNet can be downloaded from http://biostatistics.csmc.edu/MetaNet/.

  16. Social structures in Russia : cells and networks

    OpenAIRE

    Yefimov, Vladimir

    2001-01-01

    Russian companies heirs of Soviet enterprises are not Western-style companies, a significant difference is that they represent the basic structures of social life in the USSR : cells. The Soviet cellular system itself has deep roots in the history of Russia. The principal social structure of pre-revolutionary Russia was the rural community. In the late 1950s, Soviet society began to move away from the classic model. Cells gradually lose their exclusive role in the functioning of society. New ...

  17. The overlapping community structure of structural brain network in young healthy individuals.

    Directory of Open Access Journals (Sweden)

    Kai Wu

    2011-05-01

    Full Text Available Community structure is a universal and significant feature of many complex networks in biology, society, and economics. Community structure has also been revealed in human brain structural and functional networks in previous studies. However, communities overlap and share many edges and nodes. Uncovering the overlapping community structure of complex networks remains largely unknown in human brain networks. Here, using regional gray matter volume, we investigated the structural brain network among 90 brain regions (according to a predefined anatomical atlas in 462 young, healthy individuals. Overlapped nodes between communities were defined by assuming that nodes (brain regions can belong to more than one community. We demonstrated that 90 brain regions were organized into 5 overlapping communities associated with several well-known brain systems, such as the auditory/language, visuospatial, emotion, decision-making, social, control of action, memory/learning, and visual systems. The overlapped nodes were mostly involved in an inferior-posterior pattern and were primarily related to auditory and visual perception. The overlapped nodes were mainly attributed to brain regions with higher node degrees and nodal efficiency and played a pivotal role in the flow of information through the structural brain network. Our results revealed fuzzy boundaries between communities by identifying overlapped nodes and provided new insights into the understanding of the relationship between the structure and function of the human brain. This study provides the first report of the overlapping community structure of the structural network of the human brain.

  18. Minimalistic peptide supramolecular co-assembly: expanding the conformational space for nanotechnology.

    Science.gov (United States)

    Makam, Pandeeswar; Gazit, Ehud

    2018-03-02

    Molecular self-assembly is a ubiquitous process in nature and central to bottom-up nanotechnology. In particular, the organization of peptide building blocks into ordered supramolecular structures has gained much interest due to the unique properties of the products, including biocompatibility, chemical and structural diversity, robustness and ease of large-scale synthesis. In addition, peptides, as short as dipeptides, contain all the molecular information needed to spontaneously form well-ordered structures at both the nano- and the micro-scale. Therefore, peptide supramolecular assembly has been effectively utilized to produce novel materials with tailored properties for various applications in the fields of material science, engineering, medicine, and biology. To further expand the conformational space of peptide assemblies in terms of structural and functional complexity, multicomponent (two or more) peptide supramolecular co-assembly has recently evolved as a promising extended approach, similar to the structural diversity of natural sequence-defined biopolymers (proteins) as well as of synthetic covalent co-polymers. The use of this methodology was recently demonstrated in various applications, such as nanostructure physical dimension control, the creation of non-canonical complex topologies, mechanical strength modulation, the design of light harvesting soft materials, fabrication of electrically conducting devices, induced fluorescence, enzymatic catalysis and tissue engineering. In light of these significant advancements in the field of peptide supramolecular co-assembly in the last few years, in this tutorial review, we provide an updated overview and future prospects of this emerging subject.

  19. Effects of Neuromodulation on Excitatory-Inhibitory Neural Network Dynamics Depend on Network Connectivity Structure

    Science.gov (United States)

    Rich, Scott; Zochowski, Michal; Booth, Victoria

    2018-01-01

    Acetylcholine (ACh), one of the brain's most potent neuromodulators, can affect intrinsic neuron properties through blockade of an M-type potassium current. The effect of ACh on excitatory and inhibitory cells with this potassium channel modulates their membrane excitability, which in turn affects their tendency to synchronize in networks. Here, we study the resulting changes in dynamics in networks with inter-connected excitatory and inhibitory populations (E-I networks), which are ubiquitous in the brain. Utilizing biophysical models of E-I networks, we analyze how the network connectivity structure in terms of synaptic connectivity alters the influence of ACh on the generation of synchronous excitatory bursting. We investigate networks containing all combinations of excitatory and inhibitory cells with high (Type I properties) or low (Type II properties) modulatory tone. To vary network connectivity structure, we focus on the effects of the strengths of inter-connections between excitatory and inhibitory cells (E-I synapses and I-E synapses), and the strengths of intra-connections among excitatory cells (E-E synapses) and among inhibitory cells (I-I synapses). We show that the presence of ACh may or may not affect the generation of network synchrony depending on the network connectivity. Specifically, strong network inter-connectivity induces synchronous excitatory bursting regardless of the cellular propensity for synchronization, which aligns with predictions of the PING model. However, when a network's intra-connectivity dominates its inter-connectivity, the propensity for synchrony of either inhibitory or excitatory cells can determine the generation of network-wide bursting.

  20. Supramolecular self-assembly of a coumarine-based acylthiourea synthon directed by π-stacking interactions: Crystal structure and Hirshfeld surface analysis

    Science.gov (United States)

    Saeed, Aamer; Ashraf, Saba; Flörke, Ulrich; Delgado Espinoza, Zuly Yuliana; Erben, Mauricio F.; Pérez, Hiram

    2016-05-01

    The structure of 1-(2-oxo-2H-chromene-3-carbonyl)-3-(2-methoxy-phenyl)thiourea (1) has been determined by single-crystal X-ray crystallography. This compound crystallizes in the monoclinic space group P21/c with a = 7.455 (2) Å, b = 12.744 (3) Å, c = 16.892 (4) Å, β = 90.203 (6)° and Z = 4. Both, the coumarin and the phenyl rings are nearly coplanar with the central 1-acylthiourea group, with the Cdbnd O and Cdbnd S bonds adopting an opposite orientation. Intramolecular N-H···O, C-H···O, and C-H···S hydrogen bonds are favored by the planar conformation. The molecules are packed through C-H···O, C-H···S and C-H···C hydrogen bonds, and two π···π interactions with offset arrangement. Inter-centroid distance of 3.490 (2) Å, slip angles of 18.5 and 20.9°, and vertical displacements of 1.10 and 1.24 Å are the stacking parameters corresponding to the stronger π···π interaction. Hirshfeld surface analysis was performed for visualizing, exploring and quantifying intermolecular interactions in the crystal lattice of compound 1, and compared with two closely related species. Shape index and Curvedness surfaces indicated π-stacking with different features in opposed sides of the molecule. Fingerprint plot showed C···C contacts with similar contributions to the crystal packing in comparison with those associated to hydrogen bonds. Enrichment ratios for H···H, O···H, S···H and C···C contacts revealed a high propensity to form in the crystal.

  1. Resistance and Security Index of Networks: Structural Information Perspective of Network Security

    Science.gov (United States)

    Li, Angsheng; Hu, Qifu; Liu, Jun; Pan, Yicheng

    2016-01-01

    Recently, Li and Pan defined the metric of the K-dimensional structure entropy of a structured noisy dataset G to be the information that controls the formation of the K-dimensional structure of G that is evolved by the rules, order and laws of G, excluding the random variations that occur in G. Here, we propose the notion of resistance of networks based on the one- and two-dimensional structural information of graphs. Given a graph G, we define the resistance of G, written , as the greatest overall number of bits required to determine the code of the module that is accessible via random walks with stationary distribution in G, from which the random walks cannot escape. We show that the resistance of networks follows the resistance law of networks, that is, for a network G, the resistance of G is , where and are the one- and two-dimensional structure entropies of G, respectively. Based on the resistance law, we define the security index of a network G to be the normalised resistance of G, that is, . We show that the resistance and security index are both well-defined measures for the security of the networks. PMID:27255783

  2. Resistance and Security Index of Networks: Structural Information Perspective of Network Security.

    Science.gov (United States)

    Li, Angsheng; Hu, Qifu; Liu, Jun; Pan, Yicheng

    2016-06-03

    Recently, Li and Pan defined the metric of the K-dimensional structure entropy of a structured noisy dataset G to be the information that controls the formation of the K-dimensional structure of G that is evolved by the rules, order and laws of G, excluding the random variations that occur in G. Here, we propose the notion of resistance of networks based on the one- and two-dimensional structural information of graphs. Given a graph G, we define the resistance of G, written , as the greatest overall number of bits required to determine the code of the module that is accessible via random walks with stationary distribution in G, from which the random walks cannot escape. We show that the resistance of networks follows the resistance law of networks, that is, for a network G, the resistance of G is , where and are the one- and two-dimensional structure entropies of G, respectively. Based on the resistance law, we define the security index of a network G to be the normalised resistance of G, that is, . We show that the resistance and security index are both well-defined measures for the security of the networks.

  3. Structure-based control of complex networks with nonlinear dynamics

    Science.gov (United States)

    Zañudo, Jorge Gomez Tejeda; Yang, Gang; Albert, Réka

    2017-01-01

    What can we learn about controlling a system solely from its underlying network structure? Here we adapt a recently developed framework for control of networks governed by a broad class of nonlinear dynamics that includes the major dynamic models of biological, technological, and social processes. This feedback-based framework provides realizable node overrides that steer a system toward any of its natural long-term dynamic behaviors, regardless of the specific functional forms and system parameters. We use this framework on several real networks, identify the topological characteristics that underlie the predicted node overrides, and compare its predictions to those of structural controllability in control theory. Finally, we demonstrate this framework’s applicability in dynamic models of gene regulatory networks and identify nodes whose override is necessary for control in the general case but not in specific model instances. PMID:28655847

  4. Modeling structure and resilience of the dark network.

    Science.gov (United States)

    De Domenico, Manlio; Arenas, Alex

    2017-02-01

    While the statistical and resilience properties of the Internet are no longer changing significantly across time, the Darknet, a network devoted to keep anonymous its traffic, still experiences rapid changes to improve the security of its users. Here we study the structure of the Darknet and find that its topology is rather peculiar, being characterized by a nonhomogeneous distribution of connections, typical of scale-free networks; very short path lengths and high clustering, typical of small-world networks; and lack of a core of highly connected nodes. We propose a model to reproduce such features, demonstrating that the mechanisms used to improve cybersecurity are responsible for the observed topology. Unexpectedly, we reveal that its peculiar structure makes the Darknet much more resilient than the Internet (used as a benchmark for comparison at a descriptive level) to random failures, targeted attacks, and cascade failures, as a result of adaptive changes in response to the attempts of dismantling the network across time.

  5. Structure-based control of complex networks with nonlinear dynamics

    Science.gov (United States)

    Zanudo, Jorge G. T.; Yang, Gang; Albert, Reka

    What can we learn about controlling a system solely from its underlying network structure? Here we use a framework for control of networks governed by a broad class of nonlinear dynamics that includes the major dynamic models of biological, technological, and social processes. This feedback-based framework provides realizable node overrides that steer a system towards any of its natural long term dynamic behaviors, regardless of the dynamic details and system parameters. We use this framework on several real networks, identify the topological characteristics that underlie the predicted node overrides, and compare its predictions to those of classical structural control theory. Finally, we demonstrate this framework's applicability in dynamic models of gene regulatory networks and identify nodes whose override is necessary for control in the general case, but not in specific model instances. This work was supported by NSF Grants PHY 1205840 and IIS 1160995. JGTZ is a recipient of a Stand Up To Cancer - The V Foundation Convergence Scholar Award.

  6. Effects of contact network structure on epidemic transmission trees: implications for data required to estimate network structure.

    Science.gov (United States)

    Carnegie, Nicole Bohme

    2018-01-30

    Understanding the dynamics of disease spread is key to developing effective interventions to control or prevent an epidemic. The structure of the network of contacts over which the disease spreads has been shown to have a strong influence on the outcome of the epidemic, but an open question remains as to whether it is possible to estimate contact network features from data collected in an epidemic. The approach taken in this paper is to examine the distributions of epidemic outcomes arising from epidemics on networks with particular structural features to assess whether that structure could be measured from epidemic data and what other constraints might be needed to make the problem identifiable. To this end, we vary the network size, mean degree, and transmissibility of the pathogen, as well as the network feature of interest: clustering, degree assortativity, or attribute-based preferential mixing. We record several standard measures of the size and spread of the epidemic, as well as measures that describe the shape of the transmission tree in order to ascertain whether there are detectable signals in the final data from the outbreak. The results suggest that there is potential to estimate contact network features from transmission trees or pure epidemic data, particularly for diseases with high transmissibility or for which the relevant contact network is of low mean degree. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  7. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

    Science.gov (United States)

    Rezvani, M.; Darvish Ganji, M.; Jameh-Bozorghi, S.; Niazi, A.

    2018-04-01

    In the present work density functional theory (DFT) and time-dependent semiempirical ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state geometries, electronic structures and excited state properties of triad systems. The influences of the type of metal in the porphyrin ring, change in bridge position and porphyrine-ZnP duplicate on the energies of frontier molecular orbital and UV-Vis spectra has been studied. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness (η), electrophilicity index (ω), electron accepting power (ω+) were calculated using ZINDO/S method to predict which molecule is the most efficient with a great capability to be used as a triad molecule in solar industry. Moreover the light harvesting efficiency (LHE) was calculated by means of the oscillator strengths which are obtained by TD-ZINDO/S calculation. Theoretical studies of the electronic spectra by ZINDO/S method were helpful in interpreting the observed electronic transitions. This aspect was systematically explored in a series of C60-Porphyrine-Metalloporphyrine (C60-P-Mp) triad system with M being Fe, Co, Ni, Ti, and Zn. Generally, transition metal coordination compounds are used as effective sensitizers, due to their intense charge-transfer absorption over the whole visible range and highly efficient metal-to-ligand charge transfer. We aim to optimize the performance of the title solar cells by altering the frontier orbital energy gaps. The results reveal that cell efficiency can be enhanced by metal functionalization of the free base porphyrin. Ti-porphyrin was found to be the most efficient dye sensitizer for dye sensitized solar cells (DSSCs) based on C60-P-Mptriad system due to C60-Por-TiP complex has lower chemical hardness, gap energy and chemical potential as well as higher electron accepting power among other complexes. In

  8. Acoustical properties of nonwoven fiber network structures

    Science.gov (United States)

    Tascan, Mevlut

    Sound insulation is one of the most important issues for the automotive and building industries. Because they are porous fibrous structures, textile materials can be used as sound insulating and sound absorbing materials. Very high-density materials such as steel can insulate sound very effectively but these rigid materials reflect most of the sound back to the environment, causing sound pollution. Additionally, because high-density, rigid materials are also heavy and high cost, they cannot be used for sound insulation for the automotive and building industries. Nonwoven materials are more suitable for these industries, and they can also absorb sound in order to decrease sound pollution in the environment. Therefore, nonwoven materials are one of the most important materials for sound insulation and absorption applications materials. Insulation and absorption properties of nonwoven fabrics depend on fiber geometry and fiber arrangement within the fabric structure. Because of their complex structure, it is very difficult to define the microstructure of nonwovens. The structure of nonwovens only has fibers and voids that are filled by air. Because of the complexity of fiber-void geometry, there is still not a very accurate theory or model that defines the structural arrangement. A considerable amount of modeling has been reported in literature [1--19], but most models are not accurate due to the assumptions made. Voids that are covered by fibers are called pores in nonwoven structures and their geometry is very important, especially for the absorption properties of nonwovens. In order to define the sound absorption properties of nonwoven fabrics, individual pore structure and the number of pores per unit thickness of the fabric should be determined. In this research, instead of trying to define pores, the properties of the fibers are investigated and the number of fibers per volume of fabric is taken as a parameter in the theory. Then the effect of the nonwoven

  9. Robust Learning of Fixed-Structure Bayesian Networks

    OpenAIRE

    Diakonikolas, Ilias; Kane, Daniel; Stewart, Alistair

    2016-01-01

    We investigate the problem of learning Bayesian networks in an agnostic model where an $\\epsilon$-fraction of the samples are adversarially corrupted. Our agnostic learning model is similar to -- in fact, stronger than -- Huber's contamination model in robust statistics. In this work, we study the fully observable Bernoulli case where the structure of the network is given. Even in this basic setting, previous learning algorithms either run in exponential time or lose dimension-dependent facto...

  10. Motif structure and cooperation in real-world complex networks

    Science.gov (United States)

    Salehi, Mostafa; Rabiee, Hamid R.; Jalili, Mahdi

    2010-12-01

    Networks of dynamical nodes serve as generic models for real-world systems in many branches of science ranging from mathematics to physics, technology, sociology and biology. Collective behavior of agents interacting over complex networks is important in many applications. The cooperation between selfish individuals is one of the most interesting collective phenomena. In this paper we address the interplay between the motifs’ cooperation properties and their abundance in a number of real-world networks including yeast protein-protein interaction, human brain, protein structure, email communication, dolphins’ social interaction, Zachary karate club and Net-science coauthorship networks. First, the amount of cooperativity for all possible undirected subgraphs with three to six nodes is calculated. To this end, the evolutionary dynamics of the Prisoner’s Dilemma game is considered and the cooperativity of each subgraph is calculated as the percentage of cooperating agents at the end of the simulation time. Then, the three- to six-node motifs are extracted for each network. The significance of the abundance of a motif, represented by a Z-value, is obtained by comparing them with some properly randomized versions of the original network. We found that there is always a group of motifs showing a significant inverse correlation between their cooperativity amount and Z-value, i.e. the more the Z-value the less the amount of cooperativity. This suggests that networks composed of well-structured units do not have good cooperativity properties.

  11. Mapping human whole-brain structural networks with diffusion MRI.

    Directory of Open Access Journals (Sweden)

    Patric Hagmann

    Full Text Available Understanding the large-scale structural network formed by neurons is a major challenge in system neuroscience. A detailed connectivity map covering the entire brain would therefore be of great value. Based on diffusion MRI, we propose an efficient methodology to generate large, comprehensive and individual white matter connectional datasets of the living or dead, human or animal brain. This non-invasive tool enables us to study the basic and potentially complex network properties of the entire brain. For two human subjects we find that their individual brain networks have an exponential node degree distribution and that their global organization is in the form of a small world.

  12. Sampling from complex networks with high community structures.

    Science.gov (United States)

    Salehi, Mostafa; Rabiee, Hamid R; Rajabi, Arezo

    2012-06-01

    In this paper, we propose a novel link-tracing sampling algorithm, based on the concepts from PageRank vectors, to sample from networks with high community structures. Our method has two phases; (1) Sampling the closest nodes to the initial nodes by approximating personalized PageRank vectors and (2) Jumping to a new community by using PageRank vectors and unknown neighbors. Empirical studies on several synthetic and real-world networks show that the proposed method improves the performance of network sampling compared to the popular link-based sampling methods in terms of accuracy and visited communities.

  13. From Microactions to Macrostructure and Back : A Structurational Approach to the Evolution of Organizational Networks

    NARCIS (Netherlands)

    Whitbred, Robert; Fonti, Fabio; Steglich, Christian; Contractor, Noshir

    Structuration theory (ST) and network analysis are promising approaches for studying the emergence of communication networks. We offer a model that integrates the conceptual richness of structuration with the precision of relevant concepts and mechanisms offered from communication network research.

  14. Structure and Cooptition in Urban Networks

    NARCIS (Netherlands)

    M.J. Burger (Martijn)

    2011-01-01

    textabstractOver the past decades, demographic changes, advances in transportation and communication technology, and the growth of the services sector have had a significant impact on the spatial structure of regions. Monocentric cities are disappearing and developing into polycentric metropolitan

  15. Structure and Evolution of Package Dependency Networks

    NARCIS (Netherlands)

    Kikas, Riivo; Gousios, Giorgos; Dumas, Marlon; Pfahl, Dietmar; Bilof, R.

    Software developers often include available open-source software packages into their projects to minimize redundant effort. However, adding a package to a project can also introduce risks, which can propagate through multiple levels of dependencies. Currently, not much is known about the structure

  16. Thin molecular films of supramolecular porphyrins

    Directory of Open Access Journals (Sweden)

    KOITI ARAKI

    2000-03-01

    Full Text Available A relevant series of symmetric supramolecular porphyrins has been obtained by attaching four [Ru II(bipy2Cl] groups to the pyridyl substituents of meso-tetra(4-pyridylporphyrin and its metallated derivatives. These compounds display a rich electrochemistry and versatile catalytic, electrocatalytic and photochemical properties, associated with the ruthenium-bipyridine and the porphyrin complexes. These properties can be transferred to the electrodes by attaching thin molecular films of the compounds, by dip-coating, electrostatic assembly or electropolymerization. In this way, the interesting properties of those supermolecules and supramolecular assemblies can be used to prepare molecular devices and sensors.

  17. Switching surface chemistry with supramolecular machines.

    Energy Technology Data Exchange (ETDEWEB)

    Dunbar, Timothy D.; Kelly, Michael James; Jeppesen, Jan O. (University of California, Los Angeles, CA); Bunker, Bruce Conrad; Matzke, Carolyn M.; Stoddart, J. Fraser; Huber, Dale L.; Kushmerick, James G.; Flood, Amar H. (University of California, Los Angeles, CA); Perkins, Julie (University of California, Los Angeles, CA); Cao, Jianguo (University of California, Los Angeles, CA)

    2005-07-01

    Tethered supramolecular machines represent a new class of active self-assembled monolayers in which molecular configurations can be reversibly programmed using electrochemical stimuli. We are using these machines to address the chemistry of substrate surfaces for integrated microfluidic systems. Interactions between the tethered tetracationic cyclophane host cyclobis(paraquat-p-phenylene) and dissolved {pi}-electron-rich guest molecules, such as tetrathiafulvalene, have been reversibly switched by oxidative electrochemistry. The results demonstrate that surface-bound supramolecular machines can be programmed to adsorb or release appropriately designed solution species for manipulating surface chemistry.

  18. From metal-organic squares to porous zeolite-like supramolecular assemblies

    KAUST Repository

    Wang, Shuang

    2010-12-29

    We report the synthesis, structure, and characterization of two novel porous zeolite-like supramolecular assemblies, ZSA-1 and ZSA-2, having zeolite gis and rho topologies, respectively. The two compounds were assembled from functional metal-organic squares (MOSs) via directional hydrogen-bonding interactions and exhibited permanent microporosity and thermal stability up to 300 °C. © 2010 American Chemical Society.

  19. Dynamic diversity of synthetic supramolecular polymers in water as revealed by hydrogen/deuterium exchange

    Science.gov (United States)

    Lou, Xianwen; Lafleur, René P. M.; Leenders, Christianus M. A.; Schoenmakers, Sandra M. C.; Matsumoto, Nicholas M.; Baker, Matthew B.; van Dongen, Joost L. J.; Palmans, Anja R. A.; Meijer, E. W.

    2017-05-01

    Numerous self-assembling molecules have been synthesized aiming at mimicking both the structural and dynamic properties found in living systems. Here we show the application of hydrogen/deuterium exchange (HDX) mass spectrometry (MS) to unravel the nanoscale organization and the structural dynamics of synthetic supramolecular polymers in water. We select benzene-1,3,5-tricarboxamide (BTA) derivatives that self-assemble in H2O to illustrate the strength of this technique for supramolecular polymers. The BTA structure has six exchangeable hydrogen atoms and we follow their exchange as a function of time after diluting the H2O solution with a 100-fold excess of D2O. The kinetic H/D exchange profiles reveal that these supramolecular polymers in water are dynamically diverse; a notion that has previously not been observed using other techniques. In addition, we report that small changes in the molecular structure can be used to control the dynamics of synthetic supramolecular polymers in water.

  20. Correlations between community structure and link formation in complex networks.

    Directory of Open Access Journals (Sweden)

    Zhen Liu

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

  1. The interplay between microscopic and mesoscopic structures in complex networks.

    Directory of Open Access Journals (Sweden)

    Jörg Reichardt

    Full Text Available Understanding a complex network's structure holds the key to understanding its function. The physics community has contributed a multitude of methods and analyses to this cross-disciplinary endeavor. Structural features exist on both the microscopic level, resulting from differences between single node properties, and the mesoscopic level resulting from properties shared by groups of nodes. Disentangling the determinants of network structure on these different scales has remained a major, and so far unsolved, challenge. Here we show how multiscale generative probabilistic exponential random graph models combined with efficient, distributive message-passing inference techniques can be used to achieve this separation of scales, leading to improved detection accuracy of latent classes as demonstrated on benchmark problems. It sheds new light on the statistical significance of motif-distributions in neural networks and improves the link-prediction accuracy as exemplified for gene-disease associations in the highly consequential Online Mendelian Inheritance in Man database.

  2. Topological properties of complex networks in protein structures

    Science.gov (United States)

    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).

  3. Research on Community Structure in Bus Transport Networks

    International Nuclear Information System (INIS)

    Yang Xuhua; Wang Bo; Sun Youxian

    2009-01-01

    We abstract the bus transport networks (BTNs) to two kinds of complex networks with space L and space P methods respectively. Using improved community detecting algorithm (PKM agglomerative algorithm), we analyze the community property of two kinds of BTNs graphs. The results show that the BTNs graph described with space L method have obvious community property, but the other kind of BTNs graph described with space P method have not. The reason is that the BTNs graph described with space P method have the intense overlapping community property and general community division algorithms can not identify this kind of community structure. To overcome this problem, we propose a novel community structure called N-depth community and present a corresponding community detecting algorithm, which can detect overlapping community. Applying the novel community structure and detecting algorithm to a BTN evolution model described with space P, whose network property agrees well with real BTNs', we get obvious community property. (general)

  4. Complex modular structure of large-scale brain networks

    Science.gov (United States)

    Valencia, M.; Pastor, M. A.; Fernández-Seara, M. A.; Artieda, J.; Martinerie, J.; Chavez, M.

    2009-06-01

    Modular structure is ubiquitous among real-world networks from related proteins to social groups. Here we analyze the modular organization of brain networks at a large scale (voxel level) extracted from functional magnetic resonance imaging signals. By using a random-walk-based method, we unveil the modularity of brain webs and show modules with a spatial distribution that matches anatomical structures with functional significance. The functional role of each node in the network is studied by analyzing its patterns of inter- and intramodular connections. Results suggest that the modular architecture constitutes the structural basis for the coexistence of functional integration of distant and specialized brain areas during normal brain activities at rest.

  5. Development of human brain structural networks through infancy and childhood.

    Science.gov (United States)

    Huang, Hao; Shu, Ni; Mishra, Virendra; Jeon, Tina; Chalak, Lina; Wang, Zhiyue J; Rollins, Nancy; Gong, Gaolang; Cheng, Hua; Peng, Yun; Dong, Qi; He, Yong

    2015-05-01

    During human brain development through infancy and childhood, microstructural and macrostructural changes take place to reshape the brain's structural networks and better adapt them to sophisticated functional and cognitive requirements. However, structural topological configuration of the human brain during this specific development period is not well understood. In this study, diffusion magnetic resonance image (dMRI) of 25 neonates, 13 toddlers, and 25 preadolescents were acquired to characterize network dynamics at these 3 landmark cross-sectional ages during early childhood. dMRI tractography was used to construct human brain structural networks, and the underlying topological properties were quantified by graph-theory approaches. Modular organization and small-world attributes are evident at birth with several important topological metrics increasing monotonically during development. Most significant increases of regional nodes occur in the posterior cingulate cortex, which plays a pivotal role in the functional default mode network. Positive correlations exist between nodal efficiencies and fractional anisotropy of the white matter traced from these nodes, while correlation slopes vary among the brain regions. These results reveal substantial topological reorganization of human brain structural networks through infancy and childhood, which is likely to be the outcome of both heterogeneous strengthening of the major white matter tracts and pruning of other axonal fibers. © The Author 2013. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  6. Network dynamics and its relationships to topology and coupling structure in excitable complex networks

    International Nuclear Information System (INIS)

    Zhang Li-Sheng; Mi Yuan-Yuan; Gu Wei-Feng; Hu Gang

    2014-01-01

    All dynamic complex networks have two important aspects, pattern dynamics and network topology. Discovering different types of pattern dynamics and exploring how these dynamics depend on network topologies are tasks of both great theoretical importance and broad practical significance. In this paper we study the oscillatory behaviors of excitable complex networks (ECNs) and find some interesting dynamic behaviors of ECNs in oscillatory probability, the multiplicity of oscillatory attractors, period distribution, and different types of oscillatory patterns (e.g., periodic, quasiperiodic, and chaotic). In these aspects, we further explore strikingly sharp differences among network dynamics induced by different topologies (random or scale-free topologies) and different interaction structures (symmetric or asymmetric couplings). The mechanisms behind these differences are explained physically. (interdisciplinary physics and related areas of science and technology)

  7. Synthesis, spectroscopy and supramolecular structures of two ...

    Indian Academy of Sciences (India)

    TECS

    2007-05-16

    May 16, 2007 ... Abstract. The aqueous reaction of [Mg(H2O)6]Cl2 with the in situ generated sodium salt of 4-nitro- benzoic acid (4-nbaH) and N-methylimidazole (N-MeIm) results in the formation of the dinuclear complex. [Mg(H2O)(N-MeIm)2(4-nba)2]2 1 (4-nba = 4-nitro benzoate), while the direct reaction of [Mg(H2O)6] ...

  8. Supramolecular Structures for Photochemical Energy Conversion

    Energy Technology Data Exchange (ETDEWEB)

    Gust, Devens; Moore, Thomas A.; Moore, Ana L.

    2003-08-26

    OAK B188 The goal of this project is to mimic the energy transduction processes by which photosynthetic organisms harvest sunlight and convert it to forms of energy that are more easily used and stored. The results may lead to new technologies for solar energy harvesting based on the natural photosynthetic process. They may also enrich our understanding and control of photosynthesis in living organisms, and lead to methods for increasing natural biomass production, carbon dioxide removal, and oxygen generation. In our work to date, we have learned how to make synthetic antenna and reaction center molecules that absorb light and undergo photoinduced electron transfer to generate long-lived, energetic charge-separated states. We have assembled a prototype system in which artificial reaction centers are inserted into liposomes (artificial cell-like constructs), where they carry out light-driven transmembrane translocation of hydrogen ions to generate proton motive force. By insertion of natural ATP synthase into the liposomal bilayer, this proton motive force has been used to power the synthesis of ATP. ATP is a natural biological energy currency. We are carrying out a systematic investigation of these artificial photosynthetic energy harvesting constructs in order to understand better how they operate. In addition, we are exploring strategies for reversing the direction of the light-powered proton pumping. Most recently, we have extended these studies to develop a light-powered transmembrane calcium ion pump that converts sunlight into energy stored as a calcium ion concentration gradient across a lipid bilayer.

  9. Rational design of fiber forming supramolecular structures

    Science.gov (United States)

    Wang, Benjamin K; Kanahara, Satoko M

    2016-01-01

    Recent strides in the development of multifunctional synthetic biomimetic materials through the self-assembly of multi-domain peptides and proteins over the past decade have been realized. Such engineered systems have wide-ranging application in bioengineering and medicine. This review focuses on fundamental fiber forming α-helical coiled-coil peptides, peptide amphiphiles, and amyloid-based self-assembling peptides; followed by higher order collagen- and elastin-mimetic peptides with an emphasis on chemical / biological characterization and biomimicry. PMID:27022140

  10. Synthesis, spectroscopy and supramolecular structures of two ...

    Indian Academy of Sciences (India)

    Author Affiliations. Bikshandarkoil R Srinivasan1 Jyoti V Sawant1 Christian Näther2 Wolfgang Bensch2. Department of Chemistry, Goa University, Goa 403 206; Institut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Olshausenstraße 40, D-24098 Kiel, Germany ...

  11. Identification of core-periphery structure in networks.

    Science.gov (United States)

    Zhang, Xiao; Martin, Travis; Newman, M E J

    2015-03-01

    Many networks can be usefully decomposed into a dense core plus an outlying, loosely connected periphery. Here we propose an algorithm for performing such a decomposition on empirical network data using methods of statistical inference. Our method fits a generative model of core-periphery structure to observed data using a combination of an expectation-maximization algorithm for calculating the parameters of the model and a belief propagation algorithm for calculating the decomposition itself. We find the method to be efficient, scaling easily to networks with a million or more nodes, and we test it on a range of networks, including real-world examples as well as computer-generated benchmarks, for which it successfully identifies known core-periphery structure with low error rate. We also demonstrate that the method is immune to the detectability transition observed in the related community detection problem, which prevents the detection of community structure when that structure is too weak. There is no such transition for core-periphery structure, which is detectable, albeit with some statistical error, no matter how weak it is.

  12. Network structure detection and analysis of Shanghai stock market

    Directory of Open Access Journals (Sweden)

    Sen Wu

    2015-04-01

    Full Text Available Purpose: In order to investigate community structure of the component stocks of SSE (Shanghai Stock Exchange 180-index, a stock correlation network is built to find the intra-community and inter-community relationship. Design/methodology/approach: The stock correlation network is built taking the vertices as stocks and edges as correlation coefficients of logarithm returns of stock price. It is built as undirected weighted at first. GN algorithm is selected to detect community structure after transferring the network into un-weighted with different thresholds. Findings: The result of the network community structure analysis shows that the stock market has obvious industrial characteristics. Most of the stocks in the same industry or in the same supply chain are assigned to the same community. The correlation of the internal stock prices’ fluctuation is closer than in different communities. The result of community structure detection also reflects correlations among different industries. Originality/value: Based on the analysis of the community structure in Shanghai stock market, the result reflects some industrial characteristics, which has reference value to relationship among industries or sub-sectors of listed companies.

  13. Structured information in sparse-code metric neural networks

    Science.gov (United States)

    Dominguez, David; González, Mario; Rodríguez, Francisco B.; Serrano, Eduardo; Erichsen, R.; Theumann, W. K.

    2012-02-01

    Sparse-code networks have retrieval abilities which are strongly dependent on the firing threshold for the neurons. If the connections are spatially uniform, the macroscopic properties of the network can be measured by the overlap between neurons and learned patterns, and by the global activity. However, for nonuniform networks, for instance small-world networks, the neurons can retrieve fragments of patterns without performing global retrieval. Local overlaps are needed to describe the network. We characterize the structure type of the neural states using a parameter that is related to fluctuations of the local overlaps, with distinction between bump and block phases. Simulation of neural dynamics shows a competition between localized (bump), structured (block) and global retrieval. When the network topology randomness increases, the phase-diagram shows a transition from local to global retrieval. Furthermore, the local phase splits into a bump phase for low activity and a block phase for high activity. A theoretical approach solves the asymptotic limit of the model, and confirms the simulation results which predicts the change of stability from bumps to blocks when the storage ratio increases.

  14. A clustering algorithm for determining community structure in complex networks

    Science.gov (United States)

    Jin, Hong; Yu, Wei; Li, ShiJun

    2018-02-01

    Clustering algorithms are attractive for the task of community detection in complex networks. DENCLUE is a representative density based clustering algorithm which has a firm mathematical basis and good clustering properties allowing for arbitrarily shaped clusters in high dimensional datasets. However, this method cannot be directly applied to community discovering due to its inability to deal with network data. Moreover, it requires a careful selection of the density parameter and the noise threshold. To solve these issues, a new community detection method is proposed in this paper. First, we use a spectral analysis technique to map the network data into a low dimensional Euclidean Space which can preserve node structural characteristics. Then, DENCLUE is applied to detect the communities in the network. A mathematical method named Sheather-Jones plug-in is chosen to select the density parameter which can describe the intrinsic clustering structure accurately. Moreover, every node on the network is meaningful so there were no noise nodes as a result the noise threshold can be ignored. We test our algorithm on both benchmark and real-life networks, and the results demonstrate the effectiveness of our algorithm over other popularity density based clustering algorithms adopted to community detection.

  15. Supramolecular coordination polymers using a close to 'V-shaped' fluorescent 4-amino-1,8-naphthalimide Tröger's base scaffold.

    Science.gov (United States)

    Shanmugaraju, Sankarasekaran; Hawes, Chris S; Savyasachi, Aramballi J; Blasco, Salvador; Kitchen, Jonathan A; Gunnlaugsson, Thorfinnur

    2017-11-21

    A V-shaped 4-amino-1,8-naphthalimide derived dipyridyl ligand comprising the Tröger's base structural motif has been synthesised and subsequently used in the formation of two new supramolecular coordination polymers.

  16. SAGA: a hybrid search algorithm for Bayesian Network structure learning of transcriptional regulatory networks.

    Science.gov (United States)

    Adabor, Emmanuel S; Acquaah-Mensah, George K; Oduro, Francis T

    2015-02-01

    Bayesian Networks have been used for the inference of transcriptional regulatory relationships among genes, and are valuable for obtaining biological insights. However, finding optimal Bayesian Network (BN) is NP-hard. Thus, heuristic approaches have sought to effectively solve this problem. In this work, we develop a hybrid search method combining Simulated Annealing with a Greedy Algorithm (SAGA). SAGA explores most of the search space by undergoing a two-phase search: first with a Simulated Annealing search and then with a Greedy search. Three sets of background-corrected and normalized microarray datasets were used to test the algorithm. BN structure learning was also conducted using the datasets, and other established search methods as implemented in BANJO (Bayesian Network Inference with Java Objects). The Bayesian Dirichlet Equivalence (BDe) metric was used to score the networks produced with SAGA. SAGA predicted transcriptional regulatory relationships among genes in networks that evaluated to higher BDe scores with high sensitivities and specificities. Thus, the proposed method competes well with existing search algorithms for Bayesian Network structure learning of transcriptional regulatory networks. Copyright © 2014 Elsevier Inc. All rights reserved.

  17. The structural and functional brain networks that support human social networks.

    Science.gov (United States)

    Noonan, M P; Mars, R B; Sallet, J; Dunbar, R I M; Fellows, L K

    2018-02-20

    Social skills rely on a specific set of cognitive processes, raising the possibility that individual differences in social networks are related to differences in specific brain structural and functional networks. Here, we tested this hypothesis with multimodality neuroimaging. With diffusion MRI (DMRI), we showed that differences in structural integrity of particular white matter (WM) tracts, including cingulum bundle, extreme capsule and arcuate fasciculus were associated with an individual's social network size (SNS). A voxel-based morphology analysis demonstrated correlations between gray matter (GM) volume and SNS in limbic and temporal lobe regions. These structural changes co-occured with functional network differences. As a function of SNS, dorsomedial and dorsolateral prefrontal cortex showed altered resting-state functional connectivity with the default mode network (DMN). Finally, we integrated these three complementary methods, interrogating the relationship between social GM clusters and specific WM and resting-state networks (RSNs). Probabilistic tractography seeded in these GM nodes utilized the SNS-related WM pathways. Further, the spatial and functional overlap between the social GM clusters and the DMN was significantly closer than other control RSNs. These integrative analyses provide convergent evidence of the role of specific circuits in SNS, likely supporting the adaptive behavior necessary for success in extensive social environments. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

  18. The structure and resilience of financial market networks.

    Science.gov (United States)

    Peron, Thomas Kaue Dal'Maso; Costa, Luciano da Fontoura; 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.

  19. Emergence of Slow-Switching Assemblies in Structured Neuronal Networks.

    Science.gov (United States)

    Schaub, Michael T; Billeh, Yazan N; Anastassiou, Costas A; Koch, Christof; Barahona, Mauricio

    2015-07-01

    Unraveling the interplay between connectivity and spatio-temporal dynamics in neuronal networks is a key step to advance our understanding of neuronal information processing. Here we investigate how particular features of network connectivity underpin the propensity of neural networks to generate slow-switching assembly (SSA) dynamics, i.e., sustained epochs of increased firing within assemblies of neurons which transition slowly between different assemblies throughout the network. We show that the emergence of SSA activity is linked to spectral properties of the asymmetric synaptic weight matrix. In particular, the leading eigenvalues that dictate the slow dynamics exhibit a gap with respect to the bulk of the spectrum, and the associated Schur vectors exhibit a measure of block-localization on groups of neurons, thus resulting in coherent dynamical activity on those groups. Through simple rate models, we gain analytical understanding of the origin and importance of the spectral gap, and use these insights to develop new network topologies with alternative connectivity paradigms which also display SSA activity. Specifically, SSA dynamics involving excitatory and inhibitory neurons can be achieved by modifying the connectivity patterns between both types of neurons. We also show that SSA activity can occur at multiple timescales reflecting a hierarchy in the connectivity, and demonstrate the emergence of SSA in small-world like networks. Our work provides a step towards understanding how network structure (uncovered through advancements in neuroanatomy and connectomics) can impact on spatio-temporal neural activity and constrain the resulting dynamics.

  20. The structure and resilience of financial market networks

    Science.gov (United States)

    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.

  1. An Overlapping Structured P2P for REIK Overlay Network

    Science.gov (United States)

    Liu, Wenjun; Song, Jingjing; Yu, Jiguo

    REIK is based on a ring which embedded an inverse Kautz digraph, to enable multi-path P2P routing. It has the constant degree and the logarithmic diameter DHT scheme with constant congestion and Byzantine fault tolerance. However, REIK did not consider the interconnection of many independent smaller networks. In this paper, we propose a new approach to build overlay network, OLS-REIK which is an overlapping structured P2P for REIK overlay network. It is a more flexible interconnecting different REIK network. Peers can belong to several rings, allowing this interconnection. By connecting smaller structured overlay networks in an unstructured way, it provides a cost effective alternative to hierarchical structured P2P systems requiring costly merging. Routing of lookup messages is performed as in REIK within one ring, but a peer belonging to several rings forwards the request to the different rings it belongs to. Furthermore a small number of across point is enough to ensure a high exhaustiveness level.

  2. Structural changes in data communication in wireless sensor networks

    Science.gov (United States)

    da Silva Cabral, Raquel; Aquino, Andre L. L.; Frery, Alejandro C.; Rosso, Osvaldo A.; Ramírez, Jaime A.

    2013-12-01

    Wireless sensor networks are an important technology for making distributed autonomous measures in hostile or inaccessible environments. Among the challenges they pose, the way data travel among them is a relevant issue since their structure is quite dynamic. The operational topology of such devices can often be described by complex networks. In this work, we assess the variation of measures commonly employed in the complex networks literature applied to wireless sensor networks. Four data communication strategies were considered: geometric, random, small-world, and scale-free models, along with the shortest path length measure. The sensitivity of this measure was analyzed with respect to the following perturbations: insertion and removal of nodes in the geometric strategy; and insertion, removal and rewiring of links in the other models. The assessment was performed using the normalized Kullback-Leibler divergence and Hellinger distance quantifiers, both deriving from the Information Theory framework. The results reveal that the shortest path length is sensitive to perturbations.

  3. Direct Adaptive Aircraft Control Using Dynamic Cell Structure Neural Networks

    Science.gov (United States)

    Jorgensen, Charles C.

    1997-01-01

    A Dynamic Cell Structure (DCS) Neural Network was developed which learns topology representing networks (TRNS) of F-15 aircraft aerodynamic stability and control derivatives. The network is integrated into a direct adaptive tracking controller. The combination produces a robust adaptive architecture capable of handling multiple accident and off- nominal flight scenarios. This paper describes the DCS network and modifications to the parameter estimation procedure. The work represents one step towards an integrated real-time reconfiguration control architecture for rapid prototyping of new aircraft designs. Performance was evaluated using three off-line benchmarks and on-line nonlinear Virtual Reality simulation. Flight control was evaluated under scenarios including differential stabilator lock, soft sensor failure, control and stability derivative variations, and air turbulence.

  4. Two new supramolecular compounds induced by novel ...

    Indian Academy of Sciences (India)

    Min Xiao

    2017-09-19

    Sep 19, 2017 ... Our group has been devoted to the construction of inorganic–organic hybrid compounds ... supramolecular construction has been rarely reported.23. The introduction of C=C bonds in ..... Figure 8. (a) IR spectra of the as-synthesized and solid residue samples of 1 after the photocatalytic degradation of MB.

  5. Supramolecular liquid crystal displays : construction and applications

    NARCIS (Netherlands)

    Hoogboom, Joannes Theodorus Valentinus

    2004-01-01

    This thesis describes chemical methodologies, which can be ued to construct alignment layers for liquid crystal display purposes in a non-clean room environment, by making use of supramolecular chemistry. These techniques are subsequently used to attain control over LCD-properties, both pre- and

  6. Supramolecular assemblies based on glycoconjugated dyes

    NARCIS (Netherlands)

    Schmidt, B.

    2016-01-01

    Supramolecular assemblies of glycoconjugated dyes can be tailored with properties that make them attractive for use in biomedical applications. For example, when assemblies of glycoconjugated dyes are displaying carbohydrates on their periphery in a polyvalent manner, these assemblies can be used to

  7. Strong and Reversible Monovalent Supramolecular Protein Immobilization

    NARCIS (Netherlands)

    Young, Jacqui F.; Nguyen, Hoang D.; Yang, Lanti; Huskens, Jurriaan; Jonkheijm, Pascal; Brunsveld, Luc

    2010-01-01

    Proteins with an iron clasp: Site-selective incorporation of a ferrocene molecule into a protein allows for easy, strong, and reversible supramolecular protein immobilization through a selective monovalent interaction of the ferrocene with a cucurbit[7]uril immobilized on a gold surface. The

  8. Self-assembly of a supramolecular hexagram and a supramolecular pentagram

    Science.gov (United States)

    Jiang, Zhilong; Li, Yiming; Wang, Ming; Song, Bo; Wang, Kun; Sun, Mingyu; Liu, Die; Li, Xiaohong; Yuan, Jie; Chen, Mingzhao; Guo, Yuan; Yang, Xiaoyu; Zhang, Tong; Moorefield, Charles N.; Newkome, George R.; Xu, Bingqian; Li, Xiaopeng; Wang, Pingshan

    2017-05-01

    Five- and six-pointed star structures occur frequently in nature as flowers, snow-flakes, leaves and so on. These star-shaped patterns are also frequently used in both functional and artistic man-made architectures. Here following a stepwise synthesis and self-assembly approach, pentagonal and hexagonal metallosupramolecules possessing star-shaped motifs were prepared based on the careful design of metallo-organic ligands (MOLs). In the MOL design and preparation, robust ruthenium-terpyridyl complexes were employed to construct brominated metallo-organic intermediates, followed by a Suzuki coupling reaction to achieve the required ensemble. Ligand LA (VRu2+X, V=bisterpyridine, X=tetraterpyridine, Ru=Ruthenium) was initially used for the self-assembly of an anticipated hexagram upon reaction with Cd2+ or Fe2+ however, unexpected pentagonal structures were formed, that is, [Cd5LA5]30+ and [Fe5LA5]30+. In our redesign, LB [V(Ru2+X)2] was synthesized and treated with 60° V-shaped bisterpyridine (V) and Cd2+ to create hexagonal hexagram [Cd12V3LB3]36+ along with traces of the triangle [Cd3V3]6+. Finally, a pure supramolecular hexagram [Fe12V3LB3]36+ was successfully isolated in a high yield using Fe2+ with a higher assembly temperature.

  9. Mass media influence spreading in social networks with community structure

    Science.gov (United States)

    Candia, Julián; Mazzitello, Karina I.

    2008-07-01

    We study an extension of Axelrod's model for social influence, in which cultural drift is represented as random perturbations, while mass media are introduced by means of an external field. In this scenario, we investigate how the modular structure of social networks affects the propagation of mass media messages across a society. The community structure of social networks is represented by coupled random networks, in which two random graphs are connected by intercommunity links. Considering inhomogeneous mass media fields, we study the conditions for successful message spreading and find a novel phase diagram in the multidimensional parameter space. These findings show that social modularity effects are of paramount importance for designing successful, cost-effective advertising campaigns.

  10. Analyzing the multilevel structure of the European airport network

    Directory of Open Access Journals (Sweden)

    Oriol Lordan

    2017-04-01

    Full Text Available The multilayered structure of the European airport network (EAN, composed of connections and flights between European cities, is analyzed through the k-core decomposition of the connections network. This decomposition allows to identify the core, bridge and periphery layers of the EAN. The core layer includes the best-connected cities, which include important business air traffic destinations. The periphery layer includes cities with lesser connections, which serve low populated areas where air travel is an economic alternative. The remaining cities form the bridge of the EAN, including important leisure travel origins and destinations. The multilayered structure of the EAN affects network robustness, as the EAN is more robust to isolation of nodes of the core, than to the isolation of a combination of core and bridge nodes.

  11. Daily temporal structure in African savanna flower visitation networks and consequences for network sampling.

    Science.gov (United States)

    Baldock, Katherine C R; Memmott, Jane; Ruiz-Guajardo, Juan Carlos; Roze, Denis; Stone, Graham N

    2011-03-01

    Ecological interaction networks are a valuable approach to understanding plant-pollinator interactions at the community level. Highly structured daily activity patterns are a feature of the biology of many flower visitors, particularly provisioning female bees, which often visit different floral sources at different times. Such temporal structure implies that presence/absence and relative abundance of specific flower-visitor interactions (links) in interaction networks may be highly sensitive to the daily timing of data collection. Further, relative timing of interactions is central to their possible role in competition or facilitation of seed set among coflowering plants sharing pollinators. To date, however, no study has examined the network impacts of daily temporal variation in visitor activity at a community scale. Here we use temporally structured sampling to examine the consequences of daily activity patterns upon network properties using fully quantified flower-visitor interaction data for a Kenyan savanna habitat. Interactions were sampled at four sequential three-hour time intervals between 06:00 and 18:00, across multiple seasonal time points for two sampling sites. In all data sets the richness and relative abundance of links depended critically on when during the day visitation was observed. Permutation-based null modeling revealed significant temporal structure across daily time intervals at three of the four seasonal time points, driven primarily by patterns in bee activity. This sensitivity of network structure shows the need to consider daily time in network sampling design, both to maximize the probability of sampling links relevant to plant reproductive success and to facilitate appropriate interpretation of interspecific relationships. Our data also suggest that daily structuring at a community level could reduce indirect competitive interactions when coflowering plants share pollinators, as is commonly observed during flowering in highly

  12. Finding the core : Network structure in interbank markets

    NARCIS (Netherlands)

    in 't Veld, Daan; van Lelyveld, Iman

    2014-01-01

    This paper investigates the network structure of interbank markets. Using a dataset of interbank exposures in the Netherlands, we corroborate the recent hypothesis that the core periphery model is a 'stylised fact' of interbank markets. We find a core of highly connected banks intermediating between

  13. Finding the core: network structure in interbank markets

    NARCIS (Netherlands)

    in 't Veld, D.; van Lelyveld, I.

    2014-01-01

    This paper investigates the network structure of interbank markets. Using a dataset of interbank exposures in the Netherlands, we corroborate the recent hypothesis that the core periphery model is a ‘stylised fact’ of interbank markets. We find a core of highly connected banks intermediating between

  14. Discussion Tool Effects on Collaborative Learning and Social Network Structure

    Science.gov (United States)

    Tomsic, Astrid; Suthers, Daniel D.

    2006-01-01

    This study investigated the social network structure of booking officers at the Honolulu Police Department and how the introduction of an online discussion tool affected knowledge about operation of a booking module. Baseline data provided evidence for collaboration among officers in the same district using e-mail, telephone and face-to-face media…

  15. Scale-integrated Network Hubs of the White Matter Structural Network.

    Science.gov (United States)

    Kwon, Hunki; Choi, Yong-Ho; Seo, Sang Won; Lee, Jong-Min

    2017-05-26

    The 'human connectome' concept has been proposed to significantly increase our understanding of how functional brain states emerge from their underlying structural substrates. Especially, the network hub has been considered one of the most important topological properties to interpret a network as a complex system. However, previous structural brain connectome studies have reported network hub regions based on various nodal resolutions. We hypothesized that brain network hubs should be determined considering various nodal scales in a certain range. We tested our hypothesis using the hub strength determined by the mean of the "hubness" values over a range of nodal scales. Some regions of the precuneus, superior occipital gyrus, and superior parietal gyrus in a bilaterally symmetric fashion had a relatively higher level of hub strength than other regions. These regions had a tendency of increasing contributions to local efficiency than other regions. We proposed a methodological framework to detect network hubs considering various nodal scales in a certain range. This framework might provide a benefit in the detection of important brain regions in the network.

  16. Probabilistic diffusion tractography reveals improvement of structural network in musicians.

    Directory of Open Access Journals (Sweden)

    Jianfu Li

    Full Text Available PURPOSE: Musicians experience a large amount of information transfer and integration of complex sensory, motor, and auditory processes when training and playing musical instruments. Therefore, musicians are a useful model in which to investigate neural adaptations in the brain. METHODS: Here, based on diffusion-weighted imaging, probabilistic tractography was used to determine the architecture of white matter anatomical networks in musicians and non-musicians. Furthermore, the features of the white matter networks were analyzed using graph theory. RESULTS: Small-world properties of the white matter network were observed in both groups. Compared with non-musicians, the musicians exhibited significantly increased connectivity strength in the left and right supplementary motor areas, the left calcarine fissure and surrounding cortex and the right caudate nucleus, as well as a significantly larger weighted clustering coefficient in the right olfactory cortex, the left medial superior frontal gyrus, the right gyrus rectus, the left lingual gyrus, the left supramarginal gyrus, and the right pallidum. Furthermore, there were differences in the node betweenness centrality in several regions. However, no significant differences in topological properties were observed at a global level. CONCLUSIONS: We illustrated preliminary findings to extend the network level understanding of white matter plasticity in musicians who have had long-term musical training. These structural, network-based findings may indicate that musicians have enhanced information transmission efficiencies in local white matter networks that are related to musical training.

  17. Probabilistic diffusion tractography reveals improvement of structural network in musicians.

    Science.gov (United States)

    Li, Jianfu; Luo, Cheng; Peng, Yueheng; Xie, Qiankun; Gong, Jinnan; Dong, Li; Lai, Yongxiu; Li, Hong; Yao, Dezhong

    2014-01-01

    Musicians experience a large amount of information transfer and integration of complex sensory, motor, and auditory processes when training and playing musical instruments. Therefore, musicians are a useful model in which to investigate neural adaptations in the brain. Here, based on diffusion-weighted imaging, probabilistic tractography was used to determine the architecture of white matter anatomical networks in musicians and non-musicians. Furthermore, the features of the white matter networks were analyzed using graph theory. Small-world properties of the white matter network were observed in both groups. Compared with non-musicians, the musicians exhibited significantly increased connectivity strength in the left and right supplementary motor areas, the left calcarine fissure and surrounding cortex and the right caudate nucleus, as well as a significantly larger weighted clustering coefficient in the right olfactory cortex, the left medial superior frontal gyrus, the right gyrus rectus, the left lingual gyrus, the left supramarginal gyrus, and the right pallidum. Furthermore, there were differences in the node betweenness centrality in several regions. However, no significant differences in topological properties were observed at a global level. We illustrated preliminary findings to extend the network level understanding of white matter plasticity in musicians who have had long-term musical training. These structural, network-based findings may indicate that musicians have enhanced information transmission efficiencies in local white matter networks that are related to musical training.

  18. Network structure of collagen layers absorbed on LB film.

    Science.gov (United States)

    Chen, Qibin; Xu, Shouhong; Li, Rong; Liang, Xiaodong; Liu, Honglai

    2007-12-01

    Elucidating the assembly mechanism of the collagen at interfaces is important. In this work, the structures of type I collagen molecules adsorbed on bare mica and on LB films of propanediyl-bis(dimethyloctadecylammonium bromide) transferred onto mica at zero surface pressure was characterized by AFM. On mica, the granular morphologies randomly distributed as elongated structures were observed, which were resulted from the interlacement of the adsorbed collagen molecules. On the LB films, the topographical evolution of the adsorbed collagen layers upon the increasing adsorption time was investigated. After 30 s, the collagen assembled into network-like structure composed of the interwoven fibrils, called as the first adlayer, which was attributed to its adsorption on the LB film by means of a limited number of contact points followed by the lateral association. One minute later, the second adlayer was observed on the top of the first adlayer. Up to 5 min, collagen layers, formed by inter-twisted fibrils, were observed. Under the same conditions after 1 min adsorption on LB film, the AFM image of the layer obtained in the diluted hydrochloric acid solution is analogous to the result of the sample dried in air, indicating that it is the LB film that leads to the formation of the network structure of collagen and the formation of the network structures of collagen layers is tentatively ascribed to the self-assembly of type I collagen molecules on LB film, not to the dewetting of the collagen solution during drying.

  19. Structural Approaches to Sequence Evolution Molecules, Networks, Populations

    CERN Document Server

    Bastolla, Ugo; Roman, H. Eduardo; Vendruscolo, Michele

    2007-01-01

    Structural requirements constrain the evolution of biological entities at all levels, from macromolecules to their networks, right up to populations of biological organisms. Classical models of molecular evolution, however, are focused at the level of the symbols - the biological sequence - rather than that of their resulting structure. Now recent advances in understanding the thermodynamics of macromolecules, the topological properties of gene networks, the organization and mutation capabilities of genomes, and the structure of populations make it possible to incorporate these key elements into a broader and deeply interdisciplinary view of molecular evolution. This book gives an account of such a new approach, through clear tutorial contributions by leading scientists specializing in the different fields involved.

  20. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-02-16

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  1. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-04-02

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  2. Structure constrained by metadata in networks of chess players.

    Science.gov (United States)

    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.

  3. Linking structure and activity in nonlinear spiking networks.

    Directory of Open Access Journals (Sweden)

    Gabriel Koch Ocker

    2017-06-01

    Full Text Available Recent experimental advances are producing an avalanche of data on both neural connectivity and neural activity. To take full advantage of these two emerging datasets we need a framework that links them, revealing how collective neural activity arises from the structure of neural connectivity and intrinsic neural dynamics. This problem of structure-driven activity has drawn major interest in computational neuroscience. Existing methods for relating activity and architecture in spiking networks rely on linearizing activity around a central operating point and thus fail to capture the nonlinear responses of individual neurons that are the hallmark of neural information processing. Here, we overcome this limitation and present a new relationship between connectivity and activity in networks of nonlinear spiking neurons by developing a diagrammatic fluctuation expansion based on statistical field theory. We explicitly show how recurrent network structure produces pairwise and higher-order correlated activity, and how nonlinearities impact the networks' spiking activity. Our findings open new avenues to investigating how single-neuron nonlinearities-including those of different cell types-combine with connectivity to shape population activity and function.

  4. Deep Convolutional Neural Networks: Structure, Feature Extraction and Training

    Directory of Open Access Journals (Sweden)

    Namatēvs Ivars

    2017-12-01

    Full Text Available Deep convolutional neural networks (CNNs are aimed at processing data that have a known network like topology. They are widely used to recognise objects in images and diagnose patterns in time series data as well as in sensor data classification. The aim of the paper is to present theoretical and practical aspects of deep CNNs in terms of convolution operation, typical layers and basic methods to be used for training and learning. Some practical applications are included for signal and image classification. Finally, the present paper describes the proposed block structure of CNN for classifying crucial features from 3D sensor data.

  5. Network Representation of Multi-Cell Accelerating Structures

    CERN Document Server

    Raguin, J Y

    2001-01-01

    The analysis of the electrodynamic properties of a complete multi-cell accelerating structure using electromagnetic numerical simulation codes is presently at the edge of existing computer capabilities. To overcome this limitation, a network representation is proposed which derives the overall scattering transfer matrix of such multi-cell structures from single-cell data calculated using the commercial finite-element code HFSS. For a constant-impedance structure, computation of the eigenvalues of this matrix allows dispersion diagrams to be obtained. In the more general case, this formalism leads to a representation of the coupled-chain of cavities as a set of cascaded non identical multipoles.

  6. Fire influences the structure of plant-bee networks.

    Science.gov (United States)

    Peralta, Guadalupe; Stevani, Erica L; Chacoff, Natacha P; Dorado, Jimena; Vázquez, Diego P

    2017-10-01

    Fire represents a frequent disturbance in many ecosystems, which can affect plant-pollinator assemblages and hence the services they provide. Furthermore, fire events could affect the architecture of plant-pollinator interaction networks, modifying the structure and function of communities. Some pollinators, such as wood-nesting bees, may be particularly affected by fire events due to damage to the nesting material and its long regeneration time. However, it remains unclear whether fire influences the structure of bee-plant interactions. Here, we used quantitative plant-wood-nesting bee interaction networks sampled across four different post-fire age categories (from freshly-burnt to unburnt sites) in an arid ecosystem to test whether the abundance of wood-nesting bees, the breadth of resource use and the plant-bee community structure change along a post-fire age gradient. We demonstrate that freshly-burnt sites present higher abundances of generalist than specialist wood-nesting bees and that this translates into lower network modularity than that of sites with greater post-fire ages. Bees do not seem to change their feeding behaviour across the post-fire age gradient despite changes in floral resource availability. Despite the effects of fire on plant-bee interaction network structure, these mutualistic networks seem to be able to recover a few years after the fire event. This result suggests that these interactions might be highly resilient to this type of disturbance. © 2017 The Authors. Journal of Animal Ecology © 2017 British Ecological Society.

  7. Genomic analysis of the hierarchical structure of regulatory networks

    Science.gov (United States)

    Yu, Haiyuan; Gerstein, Mark

    2006-01-01

    A fundamental question in biology is how the cell uses transcription factors (TFs) to coordinate the expression of thousands of genes in response to various stimuli. The relationships between TFs and their target genes can be modeled in terms of directed regulatory networks. These relationships, in turn, can be readily compared with commonplace “chain-of-command” structures in social networks, which have characteristic hierarchical layouts. Here, we develop algorithms for identifying generalized hierarchies (allowing for various loop structures) and use these approaches to illuminate extensive pyramid-shaped hierarchical structures existing in the regulatory networks of representative prokaryotes (Escherichia coli) and eukaryotes (Saccharomyces cerevisiae), with most TFs at the bottom levels and only a few master TFs on top. These masters are situated near the center of the protein–protein interaction network, a different type of network from the regulatory one, and they receive most of the input for the whole regulatory hierarchy through protein interactions. Moreover, they have maximal influence over other genes, in terms of affecting expression-level changes. Surprisingly, however, TFs at the bottom of the regulatory hierarchy are more essential to the viability of the cell. Finally, one might think master TFs achieve their wide influence through directly regulating many targets, but TFs with most direct targets are in the middle of the hierarchy. We find, in fact, that these midlevel TFs are “control bottlenecks” in the hierarchy, and this great degree of control for “middle managers” has parallels in efficient social structures in various corporate and governmental settings. PMID:17003135

  8. Aging influence on grey matter structural associations within the default mode network utilizing Bayesian network modeling

    Directory of Open Access Journals (Sweden)

    Yan eWang

    2014-05-01

    Full Text Available Recent neuroimaging studies have revealed normal aging-related alterations in functional and structural brain networks such as the default mode network (DMN. However, less is understood about specific brain structural dependencies or interactions between brain regions within the DMN in the normal aging process. In this study, using Bayesian network (BN modeling, we analyzed grey matter volume data from 109 young and 82 old subjects to characterize the influence of aging on associations between core brain regions within the DMN. Furthermore, we investigated the discriminability of the aging-associated BN models for the young and old groups. Compared to their young counterparts, the old subjects showed significant reductions in connections from right inferior temporal cortex (ITC to medial prefrontal cortex (mPFC, right hippocampus (HP to right ITC, and mPFC to posterior cingulate cortex (PCC and increases in connections from left HP to mPFC and right inferior parietal cortex (IPC to right ITC. Moreover, the classification results showed that the aging-related BN models could predict group membership with 88.48% accuracy, 88.07% sensitivity and 89.02% specificity. Our findings suggest that structural associations within the DMN may be affected by normal aging and provide crucial information about aging effects on brain structural networks.

  9. A unified method of detecting core-periphery structure and community structure in networks.

    Science.gov (United States)

    Xiang, Bing-Bing; Bao, Zhong-Kui; Ma, Chuang; Zhang, Xingyi; Chen, Han-Shuang; Zhang, Hai-Feng

    2018-01-01

    The core-periphery structure and the community structure are two typical meso-scale structures in complex networks. Although community detection has been extensively investigated from different perspectives, the definition and the detection of the core-periphery structure have not received much attention. Furthermore, the detection problems of the core-periphery and community structure were separately investigated. In this paper, we develop a unified framework to simultaneously detect the core-periphery structure and community structure in complex networks. Moreover, there are several extra advantages of our algorithm: our method can detect not only single but also multiple pairs of core-periphery structures; the overlapping nodes belonging to different communities can be identified; different scales of core-periphery structures can be detected by adjusting the size of the core. The good performance of the method has been validated on synthetic and real complex networks. So, we provide a basic framework to detect the two typical meso-scale structures: the core-periphery structure and the community structure.

  10. A unified method of detecting core-periphery structure and community structure in networks

    Science.gov (United States)

    Xiang, Bing-Bing; Bao, Zhong-Kui; Ma, Chuang; Zhang, Xingyi; Chen, Han-Shuang; Zhang, Hai-Feng

    2018-01-01

    The core-periphery structure and the community structure are two typical meso-scale structures in complex networks. Although community detection has been extensively investigated from different perspectives, the definition and the detection of the core-periphery structure have not received much attention. Furthermore, the detection problems of the core-periphery and community structure were separately investigated. In this paper, we develop a unified framework to simultaneously detect the core-periphery structure and community structure in complex networks. Moreover, there are several extra advantages of our algorithm: our method can detect not only single but also multiple pairs of core-periphery structures; the overlapping nodes belonging to different communities can be identified; different scales of core-periphery structures can be detected by adjusting the size of the core. The good performance of the method has been validated on synthetic and real complex networks. So, we provide a basic framework to detect the two typical meso-scale structures: the core-periphery structure and the community structure.

  11. Network structure embracing mutualism-antagonism continuums increases community robustness.

    Science.gov (United States)

    Montesinos-Navarro, Alicia; Hiraldo, Fernando; Tella, José L; Blanco, Guillermo

    2017-11-01

    Theory predicts that contrasting properties of mutualistic and antagonistic networks differentially promote community resilience to species loss. However, the outcome of most ecological interactions falls within a continuum between mutualism and antagonism, and we ignore the extent to which this interactions' continuum might influence community stability. Using a large data set of interactions, we compared co-extinction cascades that either consider or ignore the mix of beneficial and detrimental actions that parrots exert on plants. When the antagonism-mutualism continuum was considered, a combination of the properties that separately enhance community stability in ecological networks emerged. This combination of properties led to an overall increase of the parrot community robustness to face plant species loss. Our results highlight that the conditional outcomes of interactions can influence the structure of ecological networks, thus affecting our predictions of community stability against eventual changes.

  12. Automated Modeling of Microwave Structures by Enhanced Neural Networks

    Directory of Open Access Journals (Sweden)

    Z. Raida

    2006-12-01

    Full Text Available The paper describes the methodology of the automated creation of neural models of microwave structures. During the creation process, artificial neural networks are trained using the combination of the particle swarm optimization and the quasi-Newton method to avoid critical training problems of the conventional neural nets. In the paper, neural networks are used to approximate the behavior of a planar microwave filter (moment method, Zeland IE3D. In order to evaluate the efficiency of neural modeling, global optimizations are performed using numerical models and neural ones. Both approaches are compared from the viewpoint of CPU-time demands and the accuracy. Considering conclusions, methodological recommendations for including neural networks to the microwave design are formulated.

  13. Analysis of supramolecular surface nanostructures using secondary ion mass spectrometry (poster)

    International Nuclear Information System (INIS)

    Halaszova, S.; Velic, D.

    2013-01-01

    Our system consists of host molecules β-cyclodextrin (C 42 H 70 O 35 ), of implemented Iron nanoparticles (guest). Whole supramolecular complex is placed on a gold substrate. In our project we work with monotiolated β-cyclodextrin (C 42 H 70 O 34 S), consisting of seven α-D-1-4 glucopyranose units. Cyclodextrins have been selected deliberately because of their ability to form inclusion complexes .They are also capable of forming structures similar to self-assembly monolayers. To study the formation of these supramolecular surface nanostructures mass secondary ion spectrometry is used. With this technique fragmentation of monotiolated β-cyclodextrin and the presence of the supramolecular complex on a gold surface can be examined. The observed fragments of monotiolated cyclodextrines films can be divided into three groups: Au X H Y S Z , fragments originating from cyclodextrin molecules associated with Au. Fragments as (C 42 H 70 O 34 S)Na + , (C 42 H 70 O 35 )Na + and (AuC 42 H 69 O 34 S)Na + were identified as well as fragments thereof in cationized form with K + . The main objective of the project is a detailed study and preparation of supramolecular nanostructures consisting of complex guest-host monotiolated β-cyclodextrin host-iron), and a gold substrate. (Authors)

  14. Emergence of structural and dynamical properties of ecological mutualistic networks.

    Science.gov (United States)

    Suweis, Samir; Simini, Filippo; Banavar, Jayanth R; Maritan, Amos

    2013-08-22

    Mutualistic networks are formed when the interactions between two classes of species are mutually beneficial. They are important examples of cooperation shaped by evolution. Mutualism between animals and plants has a key role in the organization of ecological communities. Such networks in ecology have generally evolved a nested architecture independent of species composition and latitude; specialist species, with only few mutualistic links, tend to interact with a proper subset of the many mutualistic partners of any of the generalist species. Despite sustained efforts to explain observed network structure on the basis of community-level stability or persistence, such correlative studies have reached minimal consensus. Here we show that nested interaction networks could emerge as a consequence of an optimization principle aimed at maximizing the species abundance in mutualistic communities. Using analytical and numerical approaches, we show that because of the mutualistic interactions, an increase in abundance of a given species results in a corresponding increase in the total number of individuals in the community, and also an increase in the nestedness of the interaction matrix. Indeed, the species abundances and the nestedness of the interaction matrix are correlated by a factor that depends on the strength of the mutualistic interactions. Nestedness and the observed spontaneous emergence of generalist and specialist species occur for several dynamical implementations of the variational principle under stationary conditions. Optimized networks, although remaining stable, tend to be less resilient than their counterparts with randomly assigned interactions. In particular, we show analytically that the abundance of the rarest species is linked directly to the resilience of the community. Our work provides a unifying framework for studying the emergent structural and dynamical properties of ecological mutualistic networks.

  15. A Cadmium Anionic 1-D Coordination Polymer {[Cd(H2O6][Cd2(atr2(μ2-btc2(H2O4] 2H2O}n within a 3-D Supramolecular Charge-Assisted Hydrogen-Bonded and π-Stacking Network

    Directory of Open Access Journals (Sweden)

    Anas Tahli

    2016-03-01

    Full Text Available The hydrothermal reaction of 4,4′-bis(1,2,4-triazol-4-yl (btr and benzene-1,3,5-tricarboxylic acid (H3btc with Cd(OAc2·2H2O at 125 °C in situ forms 4-amino-1,2,4-triazole (atr from btr, which crystallizes to a mixed-ligand, poly-anionic chain of [Cd2(atr2(µ2-btc2(H2O4]2–. Together with a hexaaquacadmium(II cation and water molecules the anionic coordination-polymeric forms a 3-D supramolecular network of hexaaquacadmium(II-catena-[bis(4-amino-1,2,4-triazoletetraaquabis(benzene-1,3,5-tricarboxylatodicadmate(II] dihydrate, 1-D-{[Cd(H2O6][Cd2(atr2(µ2-btc2(H2O4] 2H2O}n which is based on hydrogen bonds (in part charge-assisted and π–π interactions.

  16. Novel indexes based on network structure to indicate financial market

    Science.gov (United States)

    Zhong, Tao; Peng, Qinke; Wang, Xiao; Zhang, Jing

    2016-02-01

    There have been various achievements to understand and to analyze the financial market by complex network model. However, current studies analyze the financial network model but seldom present quantified indexes to indicate or forecast the price action of market. In this paper, the stock market is modeled as a dynamic network, in which the vertices refer to listed companies and edges refer to their rank-based correlation based on price series. Characteristics of the network are analyzed and then novel indexes are introduced into market analysis, which are calculated from maximum and fully-connected subnets. The indexes are compared with existing ones and the results confirm that our indexes perform better to indicate the daily trend of market composite index in advance. Via investment simulation, the performance of our indexes is analyzed in detail. The results indicate that the dynamic complex network model could not only serve as a structural description of the financial market, but also work to predict the market and guide investment by indexes.

  17. The Network Structure Underlying the Earth Observation Assessment

    Science.gov (United States)

    Vitkin, S.; Doane, W. E. J.; Mary, J. C.

    2017-12-01

    The Earth Observations Assessment (EOA 2016) is a multiyear project designed to assess the effectiveness of civil earth observation data sources (instruments, sensors, models, etc.) on societal benefit areas (SBAs) for the United States. Subject matter experts (SMEs) provided input and scored how data sources inform products, product groups, key objectives, SBA sub-areas, and SBAs in an attempt to quantify the relationships between data sources and SBAs. The resulting data were processed by Integrated Applications Incorporated (IAI) using MITRE's PALMA software to create normalized relative impact scores for each of these relationships. However, PALMA processing obscures the natural network representation of the data. Any network analysis that might identify patterns of interaction among data sources, products, and SBAs is therefore impossible. Collaborating with IAI, we cleaned and recreated a network from the original dataset. Using R and Python we explore the underlying structure of the network and apply frequent itemset mining algorithms to identify groups of data sources and products that interact. We reveal interesting patterns and relationships in the EOA dataset that were not immediately observable from the EOA 2016 report and provide a basis for further exploration of the EOA network dataset.

  18. Global and local targeted immunization in networks with community structure

    International Nuclear Information System (INIS)

    Yan, Shu; Tang, Shaoting; Pei, Sen; Zheng, Zhiming; Fang, Wenyi

    2015-01-01

    Immunization plays an important role in the field of epidemic spreading in complex networks. In previous studies, targeted immunization has been proved to be an effective strategy. However, when extended to networks with community structure, it is unknown whether the superior strategy is to vaccinate the nodes who have the most connections in the entire network (global strategy), or those in the original community where epidemic starts to spread (local strategy). In this work, by using both analytic approaches and simulations, we observe that the answer depends on the closeness between communities. If communities are tied closely, the global strategy is superior to the local strategy. Otherwise, the local targeted immunization is advantageous. The existence of a transitional value of closeness implies that we should adopt different strategies. Furthermore, we extend our investigation from two-community networks to multi-community networks. We consider the mode of community connection and the location of community where epidemic starts to spread. Both simulation results and theoretical predictions show that local strategy is a better option for immunization in most cases. But if the epidemic begins from a core community, global strategy is superior in some cases. (paper)

  19. Structural properties of the Chinese air transportation multilayer network

    International Nuclear Information System (INIS)

    Hong, Chen; Zhang, Jun; Cao, Xian-Bin; Du, Wen-Bo

    2016-01-01

    Highlights: • We investigate the structural properties of the Chinese air transportation multilayer network (ATMN). • We compare two main types of layers corresponding to major and low-cost airlines. • It is found that small-world property and rich-club effect of the Chinese ATMN are mainly caused by major airlines. - Abstract: Recently multilayer networks are attracting great attention because the properties of many real-world systems cannot be well understood without considering their different layers. In this paper, we investigate the structural properties of the Chinese air transportation multilayer network (ATMN) by progressively merging layers together, where each commercial airline (company) defines a layer. The results show that the high clustering coefficient, short characteristic path length and large collection of reachable destinations of the Chinese ATMN can only emerge when several layers are merged together. Moreover, we compare two main types of layers corresponding to major and low-cost airlines. It is found that the small-world property and the rich-club effect of the Chinese ATMN are mainly caused by those layers corresponding to major airlines. Our work will highlight a better understanding of the Chinese air transportation network.

  20. Supramolecular architecture based on [Fe(CN)6]3- metallotectons and melaminium synthons

    Science.gov (United States)

    Krichen, Firas; Walha, Siwar; Lhoste, Jérôme; Bulou, Alain; Kabadou, Ahlem; Goutenoire, François

    2017-10-01

    Assembly involving [Fe(CN)6]3- metallotectons as building units and melaminium organic cation has been envisioned in order to elaborate a hybrid supramolecular based on ionic H-bonds with formula {(H-mel)4[Fe(CN)6]Cl} (H-mel+: melaminium cation). The compound has been prepared by diffusion method and characterized by single-crystal X-ray diffraction, EDX analysis, and Raman-IR spectroscopies with assignment from ab initio calculations. The melaminium exhibit self cationic coupling with cyclic hydrogen bonds to give a one dimensional {[H-mel]+}∝ synthon. Therefore, these cationic ribbons are inter-linked via hydrogen bonds by the anionic tectons [Fe(CN)6]3- and chlorine anion resulting on a 3D network. Molecular hirshfeld surfaces revealed that the crystal structure has been supported mainly by Nsbnd H⋯N and Nsbnd H⋯Cl intermolecular Hydrogen bonds and by favoured C⋯C and C⋯N weak interactions.

  1. Biodegradable polyester-based shape memory polymers: Concepts of (supramolecular architecturing

    Directory of Open Access Journals (Sweden)

    J. Karger-Kocsis

    2014-06-01

    Full Text Available Shape memory polymers (SMPs are capable of memorizing one or more temporary shapes and recovering to the permanent shape upon an external stimulus that is usually heat. Biodegradable polymers are an emerging family within the SMPs. This minireview delivers an overlook on actual concepts of molecular and supramolecular architectures which are followed to tailor the shape memory (SM properties of biodegradable polyesters. Because the underlying switching mechanisms of SM actions is either related to the glass transition (Tg or melting temperatures (Tm, the related SMPs are classified as Tg- or Tm-activated ones. For fixing of the permanent shape various physical and chemical networks serve, which were also introduced and discussed. Beside of the structure developments in one-way, also those in two-way SM polyesters were considered. Adjustment of the switching temperature to that of the human body, acceleration of the shape recovery, enhancement of the recovery stress, controlled degradation, and recycling aspects were concluded as main targets for the future development of SM systems with biodegradable polyesters.

  2. Ecological networks. On the structural stability of mutualistic systems.

    Science.gov (United States)

    Rohr, Rudolf P; Saavedra, Serguei; Bascompte, Jordi

    2014-07-25

    In theoretical ecology, traditional studies based on dynamical stability and numerical simulations have not found a unified answer to the effect of network architecture on community persistence. Here, we introduce a mathematical framework based on the concept of structural stability to explain such a disparity of results. We investigated the range of conditions necessary for the stable coexistence of all species in mutualistic systems. We show that the apparently contradictory conclusions reached by previous studies arise as a consequence of overseeing either the necessary conditions for persistence or its dependence on model parameterization. We show that observed network architectures maximize the range of conditions for species coexistence. We discuss the applicability of structural stability to study other types of interspecific interactions. Copyright © 2014, American Association for the Advancement of Science.

  3. Static Electricity-Responsive Supramolecular Assembly.

    Science.gov (United States)

    Jintoku, Hirokuni; Ihara, Hirotaka; Matsuzawa, Yoko; Kihara, Hideyuki

    2017-12-01

    Stimuli-responsive materials can convert between molecular scale and macroscopic scale phenomena. Two macroscopic static electricity-responsive phenomena based on nanoscale supramolecular assemblies of a zinc porphyrin derivative are presented. One example involves the movement of supramolecular assemblies in response to static electricity. The assembly of a pyridine (Py) complex of the above-mentioned derivative in cyclohexane is drawn to a positively charged material, whereas the assembly of a 3,5-dimethylpyridine complex is drawn to a negatively charged material. The second phenomenon involves the movement of a non-polar solvent in response to static electrical stimulation. A cyclohexane solution containing a small quantity of the Py-complexed assembly exhibited a strong movement response towards negatively charged materials. Based on spectroscopic measurements and electron microscope observations, it was revealed that the assembled formation generates the observed response to static electricity. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Supramolecular interactions in the solid state

    Directory of Open Access Journals (Sweden)

    Giuseppe Resnati

    2015-11-01

    Full Text Available In the last few decades, supramolecular chemistry has been at the forefront of chemical research, with the aim of understanding chemistry beyond the covalent bond. Since the long-range periodicity in crystals is a product of the directionally specific short-range intermolecular interactions that are responsible for molecular assembly, analysis of crystalline solids provides a primary means to investigate intermolecular interactions and recognition phenomena. This article discusses some areas of contemporary research involving supramolecular interactions in the solid state. The topics covered are: (1 an overview and historical review of halogen bonding; (2 exploring non-ambient conditions to investigate intermolecular interactions in crystals; (3 the role of intermolecular interactions in morphotropy, being the link between isostructurality and polymorphism; (4 strategic realisation of kinetic coordination polymers by exploiting multi-interactive linker molecules. The discussion touches upon many of the prerequisites for controlled preparation and characterization of crystalline materials.

  5. Metallo-supramolecular Architectures based on Multifunctional N-Donor Ligands

    OpenAIRE

    Tanh Jeazet, Harold Brice

    2010-01-01

    Self-assembly processes were used to construct supramolecular architectures based on metal-ligand interactions. The structures formed strongly depend on the used metal ion, the ligand type, the chosen counter ion and solvent as well as on the experimental conditions. The focus of the studies was the design of multifunctional N-donor ligands and the characterization of their complexing and structural properties. This work was divided into three distinct main parts: The bis(2-pyridylimine), the...

  6. Graphene controlled H- and J-stacking of perylene dyes into highly stable supramolecular nanostructures for enhanced photocurrent generation

    DEFF Research Database (Denmark)

    Gan, Shiyu; Zhong, Lijie; Engelbrekt, Christian

    2014-01-01

    We report a new method for controlling H- and J-stacking in supramolecular self-assembly. Graphene nanosheets act as structure inducers to direct the self-assembly of a versatile organic dye, perylene into two distinct types of functional nanostructures, i.e. one-dimensional nanotubes via J-stack......-junction solar cells.......We report a new method for controlling H- and J-stacking in supramolecular self-assembly. Graphene nanosheets act as structure inducers to direct the self-assembly of a versatile organic dye, perylene into two distinct types of functional nanostructures, i.e. one-dimensional nanotubes via J......-stacking and two-dimensional branched nanobuds through H-stacking. Graphene integrated supramolecular nanocomposites are highly stable and show significant enhancement of photocurrent generation in these two configurations of photosensing devices, i.e. solid-state optoelectronic constructs and liquid...

  7. The formation of a core periphery structure in heterogeneous financial networks

    NARCIS (Netherlands)

    in 't Veld, D.; van der Leij, M.; Hommes, C.

    2014-01-01

    Recent empirical evidence suggests that financial networks exhibit a core periphery network structure. This paper aims at giving an economic explanation for the emergence of such a structure using network formation theory. Focusing on intermediation benefits, we find that a core periphery network

  8. The formation of a core periphery structure in heterogeneous financial networks

    NARCIS (Netherlands)

    in 't Veld, D.; van der Leij, M.; Hommes, C.

    2014-01-01

    Recent empirical evidence suggests that nancial networks exhibit a core periphery network structure. This paper aims at giving an economic explanation for the emergence of such a structure using network formation theory. Focusing on intermediation benets, we find that a core periphery network cannot

  9. Analysis of structure-function network decoupling in the brain systems of spastic diplegic cerebral palsy.

    Science.gov (United States)

    Lee, Dongha; Pae, Chongwon; Lee, Jong Doo; Park, Eun Sook; Cho, Sung-Rae; Um, Min-Hee; Lee, Seung-Koo; Oh, Maeng-Keun; Park, Hae-Jeong

    2017-10-01

    Manifestation of the functionalities from the structural brain network is becoming increasingly important to understand a brain disease. With the aim of investigating the differential structure-function couplings according to network systems, we investigated the structural and functional brain networks of patients with spastic diplegic cerebral palsy with periventricular leukomalacia compared to healthy controls. The structural and functional networks of the whole brain and motor system, constructed using deterministic and probabilistic tractography of diffusion tensor magnetic resonance images and Pearson and partial correlation analyses of resting-state functional magnetic resonance images, showed differential embedding of functional networks in the structural networks in patients. In the whole-brain network of patients, significantly reduced global network efficiency compared to healthy controls were found in the structural networks but not in the functional networks, resulting in reduced structural-functional coupling. On the contrary, the motor network of patients had a significantly lower functional network efficiency over the intact structural network and a lower structure-function coupling than the control group. This reduced coupling but reverse directionality in the whole-brain and motor networks of patients was prominent particularly between the probabilistic structural and partial correlation-based functional networks. Intact (or less deficient) functional network over impaired structural networks of the whole brain and highly impaired functional network topology over the intact structural motor network might subserve relatively preserved cognitions and impaired motor functions in cerebral palsy. This study suggests that the structure-function relationship, evaluated specifically using sparse functional connectivity, may reveal important clues to functional reorganization in cerebral palsy. Hum Brain Mapp 38:5292-5306, 2017. © 2017 Wiley Periodicals

  10. Synchronization of networks of chaotic oscillators: Structural and dynamical datasets

    Directory of Open Access Journals (Sweden)

    Ricardo Sevilla-Escoboza

    2016-06-01

    Full Text Available We provide the topological structure of a series of N=28 Rössler chaotic oscillators diffusively coupled through one of its variables. The dynamics of the y variable describing the evolution of the individual nodes of the network are given for a wide range of coupling strengths. Datasets capture the transition from the unsynchronized behavior to the synchronized one, as a function of the coupling strength between oscillators. The fact that both the underlying topology of the system and the dynamics of the nodes are given together makes this dataset a suitable candidate to evaluate the interplay between functional and structural networks and serve as a benchmark to quantify the ability of a given algorithm to extract the structural network of connections from the observation of the dynamics of the nodes. At the same time, it is possible to use the dataset to analyze the different dynamical properties (randomness, complexity, reproducibility, etc. of an ensemble of oscillators as a function of the coupling strength.

  11. Scalable, ultra-resistant structural colors based on network metamaterials

    KAUST Repository

    Galinski, Henning

    2017-05-05

    Structural colors have drawn wide attention for their potential as a future printing technology for various applications, ranging from biomimetic tissues to adaptive camouflage materials. However, an efficient approach to realize robust colors with a scalable fabrication technique is still lacking, hampering the realization of practical applications with this platform. Here, we develop a new approach based on large-scale network metamaterials that combine dealloyed subwavelength structures at the nanoscale with lossless, ultra-thin dielectric coatings. By using theory and experiments, we show how subwavelength dielectric coatings control a mechanism of resonant light coupling with epsilon-near-zero regions generated in the metallic network, generating the formation of saturated structural colors that cover a wide portion of the spectrum. Ellipsometry measurements support the efficient observation of these colors, even at angles of 70°. The network-like architecture of these nanomaterials allows for high mechanical resistance, which is quantified in a series of nano-scratch tests. With such remarkable properties, these metastructures represent a robust design technology for real-world, large-scale commercial applications.

  12. Supramolecular gel electrophoresis of large DNA fragments.

    Science.gov (United States)

    Tazawa, Shohei; Kobayashi, Kazuhiro; Oyoshi, Takanori; Yamanaka, Masamichi

    2017-10-01

    Pulsed-field gel electrophoresis is a frequent technique used to separate exceptionally large DNA fragments. In a typical continuous field electrophoresis, it is challenging to separate DNA fragments larger than 20 kbp because they migrate at a comparable rate. To overcome this challenge, it is necessary to develop a novel matrix for the electrophoresis. Here, we describe the electrophoresis of large DNA fragments up to 166 kbp using a supramolecular gel matrix and a typical continuous field electrophoresis system. C 3 -symmetric tris-urea self-assembled into a supramolecular hydrogel in tris-boric acid-EDTA buffer, a typical buffer for DNA electrophoresis, and the supramolecular hydrogel was used as a matrix for electrophoresis to separate large DNA fragments. Three types of DNA marker, the λ-Hind III digest (2 to 23 kbp), Lambda DNA-Mono Cut Mix (10 to 49 kbp), and Marker 7 GT (10 to 165 kbp), were analyzed in this study. Large DNA fragments of greater than 100 kbp showed distinct mobility using a typical continuous field electrophoresis system. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Synthesis and supramolecular assembly of biomimetic polymers

    Science.gov (United States)

    Marciel, Amanda Brittany

    oligopeptides nanostructures using microscale extensional flows. This strategy enabled reproducible, reliable fabrication of aligned hierarchical constructs that do not form spontaneously in solution. In this way, fluidic-directed assembly of supramolecular structures allows for unprecedented manipulation at the nano- and mesoscale, which has the potential to provide rapid and efficient control of functional materials properties.

  14. Optimal map of the modular structure of complex networks

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  15. Dynamics of cluster structures in a financial market network

    Science.gov (United States)

    Kocheturov, Anton; Batsyn, Mikhail; Pardalos, Panos M.

    2014-11-01

    In the course of recent fifteen years the network analysis has become a powerful tool for studying financial markets. In this work we analyze stock markets of the USA and Sweden. We study cluster structures of a market network constructed from a correlation matrix of returns of the stocks traded in each of these markets. Such cluster structures are obtained by means of the P-Median Problem (PMP) whose objective is to maximize the total correlation between a set of stocks called medians of size p and other stocks. Every cluster structure is an undirected disconnected weighted graph in which every connected component (cluster) is a star, or a tree with one central node (called a median) and several leaf nodes connected with the median by weighted edges. Our main observation is that in non-crisis periods of time cluster structures change more chaotically, while during crises they show more stable behavior and fewer changes. Thus an increasing stability of a market graph cluster structure obtained via the PMP could be used as an indicator of a coming crisis.

  16. Sexual networks: measuring sexual selection in structured, polyandrous populations.

    Science.gov (United States)

    McDonald, Grant C; James, Richard; Krause, Jens; Pizzari, Tommaso

    2013-03-05

    Sexual selection is traditionally measured at the population level, assuming that populations lack structure. However, increasing evidence undermines this approach, indicating that intrasexual competition in natural populations often displays complex patterns of spatial and temporal structure. This complexity is due in part to the degree and mechanisms of polyandry within a population, which can influence the intensity and scale of both pre- and post-copulatory sexual competition. Attempts to measure selection at the local and global scale have been made through multi-level selection approaches. However, definitions of local scale are often based on physical proximity, providing a rather coarse measure of local competition, particularly in polyandrous populations where the local scale of pre- and post-copulatory competition may differ drastically from each other. These limitations can be solved by social network analysis, which allows us to define a unique sexual environment for each member of a population: 'local scale' competition, therefore, becomes an emergent property of a sexual network. Here, we first propose a novel quantitative approach to measure pre- and post-copulatory sexual selection, which integrates multi-level selection with information on local scale competition derived as an emergent property of networks of sexual interactions. We then use simple simulations to illustrate the ways in which polyandry can impact estimates of sexual selection. We show that for intermediate levels of polyandry, the proposed network-based approach provides substantially more accurate measures of sexual selection than the more traditional population-level approach. We argue that the increasing availability of fine-grained behavioural datasets provides exciting new opportunities to develop network approaches to study sexual selection in complex societies.

  17. A Hybrid Structure for Data Aggregation in Wireless Sensor Network

    Directory of Open Access Journals (Sweden)

    Hedieh Sajedi

    2014-01-01

    Full Text Available In recent years, wireless sensor networks have been used for various applications such as environmental monitoring, military and medical applications. A wireless sensor network uses a large number of sensor nodes that continuously collect and send data from a specific region to a base station. Data from sensors are collected from the study area in the common scenario of sensor networks. Afterward, sensed data is sent to the base station. However, neighboring sensors often lead to redundancy of data. Transmission of redundant data to the base station consumes energy and produces traffic, because process is run in a large network. Data aggregation was proposed in order to reduce redundancy in data transformation and traffic. The most popular communication protocol in this field is cluster based data aggregation. Clustering causes energy balance, but sometimes energy consumption is not efficient due to the long distance between cluster heads and base station. In another communication protocol, which is based on a tree construction, because of the short distance between the sensors, energy consumption is low. In this data aggregation approach, since each sensor node is considered as one of the vertices of a tree, the depth of tree is usually high. In this paper, an efficient hierarchical hybrid approach for data aggregation is presented. It reduces energy consumption based on clustering and minimum spanning tree. The benefit of combining clustering and tree structure is reducing the disadvantages of previous structures. The proposed method firstly employs clustering algorithm and then a minimum spanning tree is constructed based on cluster heads. Our proposed method was compared to LEACH which is a well-known data aggregation method in terms of energy consumption and the amount of energy remaining in each sensor network lifetime. Simulation results indicate that our proposed method is more efficient than LEACH algorithm considering energy

  18. Information processing in the CNS: a supramolecular chemistry?

    Science.gov (United States)

    Tozzi, Arturo

    2015-10-01

    How does central nervous system process information? Current theories are based on two tenets: (a) information is transmitted by action potentials, the language by which neurons communicate with each other-and (b) homogeneous neuronal assemblies of cortical circuits operate on these neuronal messages where the operations are characterized by the intrinsic connectivity among neuronal populations. In this view, the size and time course of any spike is stereotypic and the information is restricted to the temporal sequence of the spikes; namely, the "neural code". However, an increasing amount of novel data point towards an alternative hypothesis: (a) the role of neural code in information processing is overemphasized. Instead of simply passing messages, action potentials play a role in dynamic coordination at multiple spatial and temporal scales, establishing network interactions across several levels of a hierarchical modular architecture, modulating and regulating the propagation of neuronal messages. (b) Information is processed at all levels of neuronal infrastructure from macromolecules to population dynamics. For example, intra-neuronal (changes in protein conformation, concentration and synthesis) and extra-neuronal factors (extracellular proteolysis, substrate patterning, myelin plasticity, microbes, metabolic status) can have a profound effect on neuronal computations. This means molecular message passing may have cognitive connotations. This essay introduces the concept of "supramolecular chemistry", involving the storage of information at the molecular level and its retrieval, transfer and processing at the supramolecular level, through transitory non-covalent molecular processes that are self-organized, self-assembled and dynamic. Finally, we note that the cortex comprises extremely heterogeneous cells, with distinct regional variations, macromolecular assembly, receptor repertoire and intrinsic microcircuitry. This suggests that every neuron (or group of

  19. Supramolecular Pharmaceutical Sciences: A Novel Concept Combining Pharmaceutical Sciences and Supramolecular Chemistry with a Focus on Cyclodextrin-Based Supermolecules.

    Science.gov (United States)

    Higashi, Taishi; Iohara, Daisuke; Motoyama, Keiichi; Arima, Hidetoshi

    2018-01-01

    Supramolecular chemistry is an extremely useful and important domain for understanding pharmaceutical sciences because various physiological reactions and drug activities are based on supramolecular chemistry. However, it is not a major domain in the pharmaceutical field. In this review, we propose a new concept in pharmaceutical sciences termed "supramolecular pharmaceutical sciences," which combines pharmaceutical sciences and supramolecular chemistry. This concept could be useful for developing new ideas, methods, hypotheses, strategies, materials, and mechanisms in pharmaceutical sciences. Herein, we focus on cyclodextrin (CyD)-based supermolecules, because CyDs have been used not only as pharmaceutical excipients or active pharmaceutical ingredients but also as components of supermolecules.

  20. Supramolecular chemistry and crystal engineering

    Indian Academy of Sciences (India)

    ... of elusive saccharin hydrate, Na16(sac)16 . 30H2O, which contains regular and irregular domains in the same structure, and by the Aufbau build up of zinc phosphate framework structures, e.g. ladder motif in [C3N2H12][Zn(HPO4)2] to layer structure in [C3N2H12][Zn2(HPO4)3] upon prolonged hydrothermal conditions.