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  • 1
    Publication Date: 2014-11-10
    Description: An edge of a perfect graph $G$ is critical if $G-e$ is imperfect. We would like to decide whether $G - e$ is still {\sl almost perfect} or already {\sl very imperfect}. Via relaxations of the stable set polytope of a graph, we define two superclasses of perfect graphs: rank-perfect and weakly rank-perfect graphs. Membership in those two classes indicates how far an imperfect graph is away from being perfect. We study the cases, when a critical edge is removed from the line graph of a bipartite graph or from the complement of such a graph.
    Keywords: ddc:000
    Language: English
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  • 2
    Publication Date: 2020-03-06
    Description: Collection of abstracts of the first SIAM-EMS conference Applied Mathematics in our Changing World'' in Berlin, September 2-6, 2001.
    Keywords: ddc:000
    Language: English
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  • 3
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    Publication Date: 2020-02-11
    Description: {\sc Zimpl} is a little language to translate the mathematical model of a problem into a linear or (mixed-)integer mathematical program expressed in {\tt lp} or {\tt mps} file format which can be read by a LP or MIP solver.
    Keywords: ddc:000
    Language: English
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  • 4
    Publication Date: 2014-02-26
    Description: Im ersten Teil des folgenden Aufsatzes werden allgemeine Überlegungen zur Entwicklung von Bibliotheken hin zu Informationsvermittlungsstellen für sowohl elektronische wie auch gedruckte Medien angestellt. Basierend auf den Ergebnissen der Evaluation digitaler Bibliotheken und Informationsportale in Deutschland wird ein erster Kriterienkatalog für ein Verbund-Informationsportal für den Kooperativen Bibliotheksverbund Berlin-Brandenburg entwickelt. Im Anhang befindet sich der Statusbericht über Informationsportale und digitale Bibliotheken in Deutschland. Dazu wurden sieben digitale Bibliotheken auf Verbundebene und 21 Bibliotheken nach Bundesländern evaluiert.
    Keywords: ddc:000
    Language: German
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  • 5
    Publication Date: 2020-11-13
    Description: Given a set of service requests (events), a set of guided servers (units), and a set of unguided service contractors (conts), the vehicle dispatching problem {\sl vdp} is the task to find an assignment of events to units and conts as well as tours for all units starting at their current positions and ending at their home positions (dispatch) such that the total cost of the dispatch is minimized. The cost of a dispatch is the sum of unit costs, cont costs, and event costs. Unit costs consist of driving costs, service costs and overtime costs; cont costs consist of a fixed cost per service; event costs consist of late costs linear in the late time, which occur whenever the service of the event starts later than its deadline. The program \textsf{ZIBDIP} based on dynamic column generation and set partitioning yields solutions on heavy-load real-world instances (215 events, 95 units) in less than a minute that are no worse than 1\% from optimum on state-of-the-art personal computers.
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    Language: English
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  • 6
    Publication Date: 2021-02-01
    Description: Scenario tree models of stochastic programs arise naturally under standard nonanticipativity assumptions. We demonstrate how tree-sparse programs cover the general case, with \emph{arbitrary} information constraints. Detailed examples and intuitive interpretations illuminate the basic thoughts behind the abstract but elementary construction.
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    Language: English
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  • 7
    Publication Date: 2020-03-09
    Description: In this paper we present an algorithm that accelerates 3D texture-based volume rendering of large and sparse data sets. A hierarchical data structure (known as AMR tree) consisting of nested uniform grids is employed in order to efficiently encode regions of interest. The hierarchies resulting from this kind of space partitioning yield a good balance between the amount of volume to render and the number of texture bricks -- a prerequisite for fast rendering. Comparing our approach to an octree based algorithm we show that our algorithm increases rendering performance significantly for sparse data. A further advantage is that less parameter tuning is necessary.
    Keywords: ddc:000
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  • 8
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    Publication Date: 2019-10-24
    Keywords: ddc:000
    Language: German
    Type: annualzib , doc-type:report
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  • 9
    Publication Date: 2021-02-01
    Description: Mathematical optimization techniques are on their way to becoming a standard tool in chemical process engineering. While such approaches are usually based on deterministic models, uncertainties such as external disturbances play a significant role in many real-life applications. The present article gives an introduction to practical issues of process operation and to basic mathematical concepts required for the explicit treatment of uncertainties by stochastic optimization.
    Keywords: ddc:000
    Language: English
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  • 10
    Publication Date: 2014-02-26
    Description: Uncoupling-coupling Monte Carlo (UCMC) combines uncoupling techniques for finite Markov chains with Markov chain Monte Carlo methodology. UCMC aims at avoiding the typical metastable or trapping behavior of Monte Carlo techniques. From the viewpoint of Monte Carlo, a slowly converging long-time Markov chain is replaced by a limited number of rapidly mixing short-time ones. Therefore, the state space of the chain has to be hierarchically decomposed into its metastable conformations. This is done by means of combining the technique of conformation analysis as recently introduced by the authors, and appropriate annealing strategies. We present a detailed examination of the uncoupling-coupling procedure which uncovers its theoretical background, and illustrates the hierarchical algorithmic approach. Furthermore, application of the UCMC algorithm to the $n$-pentane molecule allows us to discuss the effect of its crucial steps in a typical molecular scenario.
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  • 11
    Publication Date: 2021-02-01
    Description: Standard model predictive control for real-time operation of industrial production processes may be inefficient in the presence of substantial uncertainties. To avoid overly conservative disturbance corrections while ensuring safe operation, random influences should be taken into account explicitly. We propose a multistage stochastic programming approach within the model predictive control framework and apply it to a distillation process with a feed tank buffering external sources. A preliminary comparison to a probabilistic constraints approach is given and first computational results for the distillation process are presented.
    Keywords: ddc:000
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  • 12
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    Publication Date: 2021-02-01
    Description: Dynamic stochastic programs are prototypical for optimization problems with an inherent tree structure inducing characteristic sparsity patterns in the KKT systems of interior methods. We propose an integrated modeling and solution approach for such tree-sparse programs. Three closely related natural formulations are theoretically analyzed from a control-theoretic viewpoint and compared to each other. Associated KKT solution algorithms with linear complexity are developed and comparisons to other interior approaches and related problem formulations are discussed.
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    Language: English
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  • 13
    Publication Date: 2020-11-13
    Description: We introduce a new problem that was motivated by a (more complicated) problem arising in a robotized assembly enviroment. The bin coloring problem is to pack unit size colored items into bins, such that the maximum number of different colors per bin is minimized. Each bin has size~$B\in\mathbb{N}$. The packing process is subject to the constraint that at any moment in time at most $q\in\mathbb{N}$ bins may be partially filled. Moreover, bins may only be closed if they are filled completely. An online algorithm must pack each item must be packed without knowledge of any future items. We investigate the existence of competitive online algorithms for the online uniform binpacking problem. We show upper bounds for the bin coloring problem. We prove an upper bound of $3q$ - 1 and a lower bound of $2q$ for the competitive ratio of a natural greedy-type algorithm, and show that surprisingly a trivial algorithm which uses only one open bin has a strictly better competitive ratio of $2q$ - 1. Morever, we show that any deterministic algorithm has a competitive ratio $\Omega (q)$ and that randomization does not improve this lower bound even when the adversary is oblivious.
    Keywords: ddc:000
    Language: English
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  • 14
    Publication Date: 2014-02-26
    Description: In circuit switching networks call streams are characterized by their mean and peakedness (two-moment method). The $GI/M/C/0$ system is used to model a single link, where the $GI$-stream is determined by fitting moments appropriately. For the moments of the overflow traffic of a $GI/M/C/0$ system there are efficient numerical algorithms available. However, for the moments of the freed carried traffic, defined as the moments of a virtual link of infinite capacity to which the process of calls accepted by the link (carried arrival process) is virtually directed and where the virtual calls get fresh exponential i.i.d.\ holding times, only complex numerical algorithms are available. This is the reason why the concept of the freed carried traffic is not used rigorously. The main result of this paper is an efficient algorithm for computing the moments of the freed carried traffic, in particular an explicit formula for its peakedness. This result offers a unified handling of both overflow and carried traffics in networks. Furthermore, some refined characteristics for the overflow and freed carried streams are derived.
    Keywords: ddc:000
    Language: English
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  • 15
    Publication Date: 2014-02-26
    Description: In this work we concentrate on developing methods which determine good lower bounds for set partitioning problems (SPP) in an appropriate amount of time. We found out that it makes sense to use the Lagrangian relaxation method for this task. The Lagrangian relaxed problem of SPP has a simple structure, which leads to algorithms and heuristics, whose total complexity per iteration depends linearly on the number of non-zeros of the problem matrix of SPP. In contrast, other methods like simplex methods or interior point methods have a complexity of higher order. Because the problem matrices of our tested instances are sparse, the linear dependence becomes an advantage for the algorithms and heuristics mentioned above. As a reference for the state-of-the-art we have applied the dual simplex method and the barrier function method, implemented in CPLEX. The methods, which we have developed and compared with those of CPLEX, are SBM, CAM, CCBM, and CBM. SBM is a subgradient bundle method derived from the basic subgradient method, which is a global convergent method for determining the maximum of concave functions. CAM is a coordinate ascent method, where the convex coordinate bundle method CCBM and the coordinate bundle method CBM are derivatives from CAM. We observed that the basic subgradient and the coordinate ascent method are improved if bundling techniques can be used. But the motivation for bundling differs for both approaches. In the former case bundling helps to approximate a minimum norm subgradient, which provides a steepest ascent direction, in order to speed up the performance. In the latter case bundling enables proceeding along directions, which are not restricted on the coordinate directions. By this the performance is accelerated. Among all used techniques stabilization is worth mentioning. Stabilization improves the performance especially at the beginning by avoiding too big steps during the proceeding. This leads to a more stabilized progression. Stabilization was successfully applied to SBM, CAM, CCBM, and CBM. As an overall result we conclude the following: \begin{enumerate} \item CPLEX computes the optimal objective values, whereas SBM and CBM has on average a gap of under $1.5\%$. \item In comparison to CPLEX baropt, SBM, CAM, and CBM the algorithm CCBM has a slow convergence because of the convex combination of ascent coordinate directions. An alternative is to relax the convex combination to a simple sum of the corresponding directions. This idea is realized in CBM. \item If we focus on the running time rather than on optimality then CBM is on average the fastest algorithm. \end{enumerate} Note that methods like SBM or CBM are applied on static SPP instances in order to determine a good lower bound. For solving SPP we need dynamical methods. Due to the complex topic of dynamical methods we will not discuss them, but a certain technique is worth mentioning. It is called column generation. We have indicated that this technique needs good Lagrangian multipliers of the corresponding SPP instances in order to generate further columns (in our case duties), which are added to the current SPP instance. Those multipliers are by-products of methods like our six considered methods. Due to the large number of such generation steps the running time depends on the computation time of these methods. Therefore, CBM fits more to this technique than CPLEX baropt or SBM. To sum it up it can be said that applications such as a duty scheduling can be described as set partitioning problems, whose lower bound can be solved by simplex, interior points, subgradient, or coordinate ascent methods. It turns out that the interior points method CPLEX baropt and the heuristic CBM have good performances. Furthermore, good Lagrangian multipliers, which are by-products of these methods, can be used by techniques like column generation. For this particular technique it also turns out that among our tested algorithms CBM is the most efficient one. In general we can state that real-world applications, which have to solve a large number of Lagrangian relaxed SPP instances can improve their performance by using CBM.
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  • 16
    Publication Date: 2014-02-26
    Description: The success of large-scale multi-national projects like the forthcoming analysis of the LHC particle collision data at CERN relies to a great extent on the ability to efficiently utilize computing a management software (Datagrid, Globus, etc.), while the effective integration of computing nodes has been largely neglected up to now. This is the focus of our work. We present a framework for a high-performance cluster that can be used as a reliable computing node in the Grid. We outline the cluster architecture, the management of distributed data and the seamless intergration of the cluster into the Grid environment.
    Keywords: ddc:000
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  • 17
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    Publication Date: 2020-11-13
    Description: Der Aufsatz ist die ausgearbeitete Fassung eines Vortrages, gehalten am 05.04.2001 auf dem 91. Deutschen Bibliothekartag in Bielefeld. Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) ist im Rahmen eines wissenschaftlichen Projektes in den Jahren 1997 bis 2000 am Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB) aufgebaut worden. Nachdem das Projekt erfolgreich abgeschlossen ist, wird der KOBV 2001 institutionalisiert. In dem Vortrag hat die Verfasserin einen Überblick über das bisher Erreichte, den derzeitigen Stand und die Perspektiven des neuen Verbundes gegeben. Der KOBV stellt eine neue Art von Bibliotheksverbund dar. Sein technisches Konzept und sein organisatorischer Aufbau basieren auf der {\sl Internetphilosophie}. Den informationstechnischen Kern bildet eine Suchmaschine, die die heterogenen lokalen Bibliothekssysteme miteinander verbindet. Die KOBV-Organisation ist dezentral. Sie wird getragen von der Kooperation der Bibliotheken in Berlin und Brandenburg. Eine kleine Verbundzentrale koordiniert dieses Geflecht vernetzter lokaler Einheiten, vertritt den KOBV nach außen und arbeitet - in Form von Projekten - an seiner Weiterentwicklung. Der Entwicklungsaspekt und die Nutzerorientierung sind zwei wesentliche Komponenten in der Verbundarbeit. Berlin und Brandenburg haben auf engem Raum zahlreiche Bibliotheken mit großen, reichhaltigen Medienbeständen. Mittel- bis langfristig sollen Bibliotheken aller Sparten und Größen in den KOBV integriert werden, seien es wissenschaftliche Universalbibliotheken, universitäre Bibliothekssysteme, Spezialbibliotheken, Behörden- und Parlamentsbibliotheken oder öffentliche Bibliotheken. Auch regionale Bibliotheksverbünde können als Subverbünde am KOBV teilnehmen. Mit der KOBV-Suchmaschine ist eine offene Plattform geschaffen worden, auf der weitere Entwicklungen aufsetzen können. Der Aufbau einer virtuellen Regionalbibliothek mit Bestell- und Lieferkomponenten ist eines der Ziele. Darüber hinaus ist es die Vision, in der Region ein virtuelles {\sl Wissensportal} aufzubauen, das dem Nutzer unter einer Adresse den umfassenden Zugang und die umfassende Bereitstellung von Informationen aller Art bietet.
    Keywords: ddc:000
    Language: German
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  • 18
    Publication Date: 2019-01-29
    Description: A new approach to the numerical solution of optimal control problems including control and state constraints is presented. Like hybrid methods, the approach aims at combining the advantages of direct and indirect methods. Unlike hybrid methods, however, our method is directly based on interior-point concepts in function space --- realized via an adaptive multilevel scheme applied to the complementarity formulation and numerical continuation along the central path. Existence of the central path and its continuation towards the solution point is analyzed in some theoretical detail. An adaptive stepsize control with respect to the duality gap parameter is worked out in the framework of affine invariant inexact Newton methods. Finally, the performance of a first version of our new type of algorithm is documented by the successful treatment of the well-known intricate windshear problem.
    Keywords: ddc:000
    Language: English
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  • 19
    Publication Date: 2014-02-26
    Description: Das \emph{Committee on Electronic Information and Communication} (CEIC) der \emph{International Mathematical Union} (IMU) hat die Aufgabe, sich über die langfristige Informationsversorgung in der Mathematik Gedanken zu machen und Lösungsvorschläge hierfür zu erarbeiten. Das Kernthema ist natürlich "`Elektronisches Publizieren"'. Dazu gehören auch Copyright-Regelungen. % Sie sind -- % neben einer Andeutung der weiteren CEIC-Pläne -- der Fokus dieses % kurzen Artikels. Er schließt mit einem von der IMU verabschiedeten % Aufruf zu vernünftigem Verhalten bei Copyright-Vereinbarungen. Eine % nachhaltige Befolgung dieses Aufrufs -- verbunden mit weiteren % Aktivitäten -- könnte die (derzeit kaum noch bezahlbare und % dadurch gefährdete) Literaturversorgung nachhaltig zum Positiven % verändern. Mit diesem Artikel beginnt eine kleine Serie von Aufsätzen, in denen ich (in meiner Funktion als eines von elf CEIC-Mitgliedern) die Empfehlungen des CEIC erläutern werde. % Das heutige Thema sind die % CEIC-Vorschläge zum Copyright
    Keywords: ddc:000
    Language: German
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  • 20
    Publication Date: 2019-05-10
    Description: By computed tomography data (CT), the individual geometry of the mandible is quite well reproduced, also the separation between cortical and trabecular bone. Using anatomical knowledge about the architecture and the functional potential of the masticatory muscles, realistic situations were approximated. The solution of the underlying partial differential equations describing linear elastic material behaviour is provided by an adaptive finite element method. Estimations of the discretization error, local grid refinement, and multilevel techniques guarantee the reliability and efficiency of the method.
    Keywords: ddc:000
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  • 21
    Publication Date: 2021-03-19
    Description: Optimization is the task of finding an optimum solution to a given problem. When the decision variables are discrete we speak of a combinatorial optimization problem. Such a problem is online when decisions have to be made before all data of the problem are known. And we speak of a real-time online problem when online decisions have to be computed within very tight time bounds. This paper surveys the are of combinatorial online and real-time optimization, it discusses, in particular, the concepts with which online and real-time algorithms can be analyzed.
    Keywords: ddc:000
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  • 22
    Publication Date: 2014-02-26
    Description: This paper describes a new simulation tool for the prediction of aerosol formation and behavior in gas--liquid contact devices such as absorbers, scrubbers, quench coolers, and condensers as well as multistage gas cleaning processes, respectively. Aerosol formation can impact severely the separation efficiency of gas cleaning processes. Aerosol or fog formation can arise by spontaneous condensation or desublimation in supersaturated gas phases. The rigorous description of the mass and energy transfer between the gas phase, the liquid phase, and the growing aerosol droplets leads to a system of partial differential and algebraic equations. For the solution of these systems we have developed the plant simulation tool AerCoDe. This program bases upon the linearly--implicit Euler discretisation, which in combination with extrapolation permits an adaptive step size and order control. Typical simulation results of a multistage industrial flue gas scrubbing process are presented. It is shown, that experimental data can be confirmed if the number concentration of condensation nuclei as an input parameter is roughly known.
    Keywords: ddc:000
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  • 23
    Publication Date: 2020-11-13
    Description: This paper discusses online optimization of real-world transportation systems. We concentrate on transportation problems arising in production and manufacturing processes, in particular in company internal logistics. We describe basic techniques to design online optimization algorithms for such systems, but our main focus is decision support for the planner: which online algorithm is the most appropriate one in a particular setting? We show by means of several examples that traditional methods for the evaluation of online algorithms often do not suffice to judge the strengths and weaknesses of online algorithms. We present modifications of well-known evaluation techniques and some new methods, and we argue that the selection of an online algorithm to be employed in practice should be based on a sound combination of several theoretical and practical evaluation criteria, including simulation.
    Keywords: ddc:000
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  • 24
    Publication Date: 2014-02-26
    Description: Wireless communication networks employ radio frequencies to establish communication links. The available radio spectrum is very limited. To meet today's radio communication demand, this resource has to be administered and reused carefully in order to control mutual interference. The reuse can be organized via separation in space, time, or frequency, for example. The problem, therefore, arises to distribute frequencies to links in a ``reasonable manner''. This is the basic form of the frequency assignment problem. What ``reasonable'' means, how to quantify this measure of quality, which technical side constraints to consider cannot be answered in general. The exact specification of this task and its mathematical model depend heavily on the particular application considered. In this paper we discuss this issue with respect to the GSM standard for mobile communication.
    Keywords: ddc:000
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  • 25
    Publication Date: 2014-02-26
    Description: This paper is a summary of the Round Table: ``The Impact of Mathematical Research on Industry and Vice Versa'' held at 3ecm in Barcelona on July 11, 2000. The round table started with contributions of the three panelists. Irene Fonseca, the panel chair, opened the discussion by stating six questions addressing the main issues of the round table topic. She presented the panel's answers to these questions, drawing on many examples from her own academic experience. In the following additional presentations, the other two panel members added further points of view based on their personal involvement with industry. The round table ended with a lively discussion with members from the audience. This written summary of the oral presentations follows the structure of the round table indicated above.
    Keywords: ddc:000
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  • 26
    Publication Date: 2020-03-09
    Description: This article is about \emph{adaptive column generation techniques} for the solution of duty scheduling problems in public transit. The current optimization status is exploited in an adaptive approach to guide the subroutines for duty generation, LP resolution, and schedule construction toward relevant parts of a large problem. Computational results for three European scenarios are reported.
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  • 27
    Publication Date: 2014-02-26
    Description: The recent spectral bundle method allows to compute, within reasonable time, approximate dual solutions of large scale semidefinite quadratic 0-1 programming relaxations. We show that it also generates a sequence of primal approximations that converge to a primal optimal solution. Separating with respect to these approximations gives rise to a cutting plane algorithm that converges to the optimal solution under reasonable assumptions on the separation oracle and the feasible set. We have implemented a practical variant of the cutting plane algorithm for improving semidefinite relaxations of constrained quadratic 0-1 programming problems by odd-cycle inequalities. We also consider separating odd-cycle inequalities with respect to a larger support than given by the cost matrix and present a heuristic for selecting this support. Our preliminary computational results for max-cut instances on toroidal grid graphs and balanced bisection instances indicate that warm start is highly efficient and that enlarging the support may sometimes improve the quality of relaxations considerably.
    Keywords: ddc:000
    Language: English
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  • 28
    Publication Date: 2014-02-26
    Description: Der Wissenschaftsrat hat in seiner Juli-Sitzung 2001 \glqq Empfehlungen zur digitalen Informationsversorgung durch Hochschulbibliotheken \grqq verabschiedet. Einige der Vorschläge des Wissenschaftsrates können, falls sie von den angesprochenen Institutionen aufgenommen werden, zu einer nachhaltigen Veränderung der wissenschaftlichen Informationslandschaft führen. In meinem kurzen Kommentar zu diesem Papier möchte ich auf einige dieser Anregungen hinweisen.
    Keywords: ddc:000
    Language: German
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  • 29
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    Publication Date: 2014-02-26
    Description: Von welcher "Informationsumwelt" träumt jemand, der für seine wissenschaftliche (und sonstige) Arbeit digitale Informationstechnologie intensiv einsetzt? In diesem Artikel beschreibe ich meinen "digitalen Traum". Er ist ganz einfach zu formulieren:"Ich will alles und zwar sofort, jederzeit, "überall" und kostenlos zur Verfügung haben." Ich schildere, was davon heute schon (fast) realisiert ist und was noch fehlt. Ich skizziere einige zentrale Schwierigkeiten der vollständigen Realisierung und skizziere mögliche Lösungen.
    Keywords: ddc:000
    Language: German
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  • 30
    Publication Date: 2019-01-24
    Description: Im Rahmen der biomechanischen Simulation knöcherner Organe ist die Frage nach einer befriedigenden Materialbeschreibung nach wie vor ungelöst. Computertomographische Datensätze liefern eine räumliche Verteilung der (Röntgen-)Dichte und ermöglichen damit eine gute Darstellung der individuellen Geometrie. Weiter können die verschiedenen Materialbestandteile des Knochens, Spongiosa und Kortikalis, voneinander getrennt werden. Aber die richtungsabängige Information der Materialanisotropie ist verloren. In dieser Arbeit wird ein Ansatz für eine anisotrope Materialbeschreibung vorgestellt, die es ermöglicht, den Einfluss der individuellen knöchernen Struktur auf das makroskopische Materialverhalten abzuschätzen.
    Keywords: ddc:000
    Language: German
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  • 31
    Publication Date: 2020-03-09
    Description: Many phenomena in nature and engineering happen simultaneously on rather diverse spatial and temporal scales, i.e.\ exhibit a multi-scale character. Therefore various hierarchical data structures and numerical schemes have been devised to represent quantitatively such phenomena. A special numerical multilevel technique, associated with a particular hierarchical data structure, is so-called Adaptive Mesh Refinement (AMR). This scheme achieves locally very high spatial and temporal resolutions. Due to its popularity, many scientists are in need of interactive visualization tools for AMR data. In this article we present a 3D texture-based volume rendering algorithm for AMR data, that directly utilizes the hierarchical structure. Thereby interactive rendering even for large data sets is achieved. In particular the problems of interpolation artifacts, opacity corrections, and texture memory limitations are addressed. The algorithm's value in practice is demonstrated with simulation and image data.
    Keywords: ddc:000
    Language: English
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  • 32
    Publication Date: 2020-03-09
    Description: By combining techniques of preparation, histology, confocal microscopy, data visualization and data processing, we have created and recently published a standard brain model for drosophila and honey bee brains. This report describes the algorithms and implementation of the corresponding software modules. At the same time it serves as a user's guide for scientist who want to reproduce the results for differerent species or mutants.
    Keywords: ddc:000
    Language: English
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  • 33
    Publication Date: 2014-02-26
    Description: Several classes of systems of evolution equations with one or two vector unknowns are considered. We investigate also systems with one vector and one scalar unknown. For these classes all equations having the simplest higher symmetry are listed.
    Keywords: ddc:000
    Language: English
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  • 34
    Publication Date: 2014-02-26
    Description: Two traffic streams $\Phi_1$, $\Phi_2$ are offered a link. The calls of $\Phi_i$ require exponential holding times with parameter $\mu$ and are accepted if less than $C_i$ trunks are occupied. Approximating the $\Phi_i$ by appropriate renewal processes meeting their first two moments, defined as the moments of the numbers of calls in virtual links of infinite capacity to which the traffic streams as freed traffics are virtually directed and where the calls get fresh exponential i.i.d.\ holding times with parameter $\mu$, stable recursive algorithms of complexity $O(\max(C_1,C_2))$ are derived for the first two defined as above moments of the individual overflow and freed carried traffics. The results offer a unified handling of both overflow and carried traffics in circuit switching networks with trunk reservation, providing a basis for new two-moment network dimensioning algorithms.
    Keywords: ddc:000
    Language: English
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  • 35
    Publication Date: 2014-02-26
    Description: We study the performance of QCD simulations with dynamical Wilson fermions by combining the Hybrid Monte Carlo algorithm with parallel tempering on $10^4$ and $12^4$ lattices. In order to compare tempered with standard simulations, covariance matrices between sub-ensembles have to be formulated and evaluated using the general properties of autocorrelations of the parallel tempering algorithm. We find that rendering the hopping parameter $\kappa$ dynamical does not lead to an essential improvement. We point out possible reasons for this observation and discuss more suitable ways of applying parallel tempering to QCD.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
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  • 36
    Publication Date: 2020-11-13
    Description: Dem vorliegenden Aufsatz liegt ein Vortrag zugrunde, den die Verfasserin auf der Ersten Gemeinsamen Fachtagung der DBV-Landesverbände Berlin und Brandenburg "Wir machen den Weg frei : Fusionen - Kooperationen in Berlin und Brandenburg" am 17. Oktober 2001 gehalten hat, in der Vortragsreihe "Möglichkeiten und Grenzen von Ausleih- und bibliographischen Verbünden - VÖB Berlin, VÖB Brandenburg, KOBV". Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) ist angetreten, um auf der Basis neuer Technologien zeitgemäße, nutzerorientierte Dienstleistungen für den Informationsbereich zu entwickeln und die Informationsinfrastruktur in der Region Berlin-Brandenburg neu zu organisieren. Dabei setzt der KOBV insbesondere auf das Internet. Die Verfasserin beschreibt die einzelnen Stufen, in denen die Dienste des KOBV aufgebaut wurden und kontinuierlich weiter ausgebaut werden. Dabei zeigt sie Vorteile auf, die Nutzern und Bibliotheken durch den Verbund entstehen, und lotet gleichzeitig die Grenzen aus, die dem Verbund gesetzt sind.
    Keywords: ddc:000
    Language: German
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  • 37
    Publication Date: 2014-02-26
    Description: We report numerical results for SBmethod --- a publically available implementation of the spectral bundle method --- applied to the 7$^{th}$ DIMACS challenge test sets that are semidefinite relaxations of combinatorial optimization problems. The performance of the code is heavily influenced by parameters that control bundle update and eigenvalue computation. Unfortunately, no mathematically sound guidelines for setting them are known. Based on our experience with SBmethod, we propose heuristics for dynamically updating the parameters as well as a heuristc for improving the starting point. These are now the default settings of SBmethod Version 1.1. We compare their performance on the DIMACS instances to our previous best choices for Version 1.0. SBmethod Version 1.1 is also part of the independent DIMACS benchmark by H.~Mittelmann. Based on these results we try to analyze strengths and weaknesses of our approach in comparison to other codes for large scale semidefinite programming.
    Keywords: ddc:000
    Language: English
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  • 38
    Publication Date: 2014-11-10
    Description: Many {\cal NP}-hard graph problems can be solved in polynomial time for graphs with bounded treewidth. Equivalent results are known for pathwidth and branchwidth. In recent years, several studies have shown that this result is not only of theoretical interest but can successfully be applied to find (almost) optimal solutions or lower bounds for diverse optimization problems. To apply a tree decomposition approach, the treewidth of the graph has to be determined, independently of the application at hand. Although for fixed $k$, linear time algorithms exist to solve the decision problem ``treewidth $\leq k$'', their practical use is very limited. The computational tractability of treewidth has been rarely studied so far. In this paper, we compare four heuristics and two lower bounds for instances from applications such as the frequency assignment problem and the vertex coloring problem. Three of the heuristics are based on well-known algorithms to recognize triangulated graphs. The fourth heuristic recursively improves a tree decomposition by the computation of minimal separating vertex sets in subgraphs. Lower bounds can be computed from maximal cliques and the minimum degree of induced subgraphs. A computational analysis shows that the treewidth of several graphs can be identified by these methods. For other graphs, however, more sophisticated techniques are necessary.
    Keywords: ddc:000
    Language: English
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  • 39
    Publication Date: 2014-02-26
    Description: The currently most efficient algorithm for inference with a probabilistic network builds upon a triangulation of a network's graph. In this paper, we show that pre-processing can help in finding good triangulations for probabilistic networks, that is, triangulations with a minimal maximum clique size. We provide a set of rules for stepwise reducing a graph, without losing optimality. This reduction allows us to solve the triangulation problem on a smaller graph. From the smaller graph's triangulation, a triangulation of the original graph is obtained by reversing the reduction steps. Our experimental results show that the graphs of some well-known real-life probabilistic networks can be triangulated optimally just by preprocessing; for other networks, huge reductions in their graph's size are obtained.
    Keywords: ddc:000
    Language: English
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  • 40
    Publication Date: 2014-11-11
    Description: {\begin{rawhtml} 〈a href="http://dx.doi.org/10.1007/s10479-007-0178-0"〉 Revised Version unter http://dx.doi.org/10.1007/s10479-007-0178-0〈/a〉 \end{rawhtml}} Wireless communication is used in many different situations such as mobile telephony, radio and TV broadcasting, satellite communication, and military operations. In each of these situations a frequency assignment problem arises with application specific characteristics. Researchers have developed different modelling ideas for each of the features of the problem, such as the handling of interference among radio signals, the availability of frequencies, and the optimization criterion. This survey gives an overview of the models and methods that the literature provides on the topic. We present a broad description of the practical settings in which frequency assignment is applied. We also present a classification of the different models and formulations described in the literature, such that the common features of the models are emphasized. The solution methods are divided in two parts. Optimization and lower bounding techniques on the one hand, and heuristic search techniques on the other hand. The literature is classified according to the used methods. Again, we emphasize the common features, used in the different papers. The quality of the solution methods is compared, whenever possible, on publicly available benchmark instances.
    Keywords: ddc:000
    Language: English
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  • 41
    facet.materialart.
    Unknown
    Publication Date: 2014-02-26
    Description: Telota ist ein Kunstwort, das für alle Aktivitäten der Berlin-Brandenburgischen Akademie der Wissenschaften steht, die der Förderung von Forschung, Kommunikation und Präsentation durch elektronische Medien dienen. In diesem Artikel werden die Entstehung des Telota-Projektes geschildert und die Ziele diskutiert, die mit diesem Projekt erreicht werden sollen. Es geht darum, moderne Informationstechnik bewusst, geplant und nachhaltig für alle Belange der {\rm BBAW} einzusetzen. Informationstechnische Werkzeuge sollen für die wissenschaftliche Arbeit effizient genutzt werden; die Information nach innen und nach außen soll deutlich verbessert werden; eine bessere Kommunikationsinfrastuktur soll die Zusammenarbeit fördern.
    Keywords: ddc:000
    Language: German
    Type: reportzib , doc-type:preprint
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  • 42
    Publication Date: 2022-07-07
    Description: The pole condition is a general concept for the theoretical analysis and the numerical solution of a variety of wave propagation problems. It says that the Laplace transform of the physical solution in radial direction has no poles in the lower complex half-plane. In the present paper we show that for the Helmholtz equation with a radially symmetric potential the pole condition is equivalent to Sommerfeld's radiation condition. Moreover, a new representation formula based on the pole condition is derived and used to prove existence, uniqueness and asymptotic properties of solutions. This lays the foundations of a promising new algorithm to solve time-harmonic scattering problems numerically and provides a new approach for analyzing existing algorithms such as the Perfectly Matched Layer (PML) method and the Bayliss-Gunzburger-Turkel (BGT) algorithm.
    Keywords: ddc:000
    Language: English
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  • 43
    Publication Date: 2022-07-07
    Description: In this paper we study the PML method for Helmholtz-type scattering problems with radially symmetric potential. The PML method consists in surrounding the computational domain by a \textbf{P}erfectly \textbf{M}atched sponge \textbf{L}ayer. We prove that the approximate solution obtained by the PML method converges exponentially fast to the true solution in the computational domain as the thickness of the sponge layer tends to infinity. This is a generalization of results by Lassas and Somersalo based on boundary integral eqaution techniques. Here we use techniques based on the pole condition instead. This makes it possible to treat problems without an explicitly known fundamental solution.
    Keywords: ddc:000
    Language: English
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  • 44
    Electronic Resource
    Electronic Resource
    Springer
    Pharmacy world & science 9 (1987), S. 305-314 
    ISSN: 1573-739X
    Keywords: Atrial natriuretic factor ; Blood pressure ; Chemistry ; Diuresis ; Homeostasis ; Kidney ; Muscle, smooth ; Natriuresis ; Receptors, endogenous compounds ; Renin-angiotensin system
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It is now known that cardiac atria play an important role in blood pressure and volume regulation. Mechanical distension of the atria results in the release of a potent diuretic and natriuretic agent or agents termed the atrial natriuretic factor (ANF). Several structurally related forms of ANF exist in man and it is thought that these represent precursory forms of a single optimally active molecule and/or the presence of more than one form of active ANF. The chemical structure of ANF between different mammalian species is similar. ANF receptors have been identified in kidney, brain, vascular endothelial and smooth muscle cells, tracheal and bronchial smooth muscle and the adrenal glands of many mammalian species, including man. This would suggest that ANF influences blood pressure and volume homoeostasis by affecting any one of a number of biochemical or physiological mechanisms via different target tissues. ANF is now considered a potentially valuable therapeutic agent for the treatment of hypertension and congestive heart failure. Synthesis of potent receptor antagonists could be extremely useful in the treatment of various clinical situations which are produced or complicated by endogenously produced ANF, such as chronic orthostatic hypotension.
    Type of Medium: Electronic Resource
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  • 45
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 150 (1987), S. 189-192 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A morphological study was made to examine the friction and wear mechanisms of ultrahigh molecular weight polyethylene in air and water by means of transmission electron microscopy of a carbon replica film of a very thin layer of the polymer surface slid against a steel ball. Electron diffractions revealed that a molecular orientation with a typical fiber pattern was formed in the friction in air, while thin ribbon-like crystals with particular crystal orientations were formed in water in a way that the sliding took place on the crystallographic a - c plane, giving rise to a low friction coefficient of the polymer.
    Additional Material: 3 Ill.
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  • 46
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 150 (1987), S. 137-150 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Es wurde der relative Wirkungsgrad von fünf handelsüblichen Stabilisatoren bei Photooxidation und thermischer Alterung von Polypropylen (PP) anhand der Änderungen der mechanischen Eigenschaften untersucht. Es wurden Polypropylenproben mit unterschiedlichem Anteil an Cyasorb UV-531 hergestellt (bezeichnet als PC0.5-31, PC1-31, PC1.5-31 und PC2-31). Der Einfluß der Photooxidation auf das thermische Verhalten ist mit Hilfe der Differentialscanningkalorimetrie und durch thermogravimetrische Analysen untersucht worden. 2-Hydroxy-4-n-octyloxybenzophenon (2 Gew.-%) war am wirksamsten, Polypropylen, gegen Verfärbung und Brüchigkeit zu stabilisieren. Bei einer Probe mit 1% Stabilisatorzusatz fanden sich nach 32 h Bestrahlung noch 81% des ursprünglichen Wertes der Streckgrenze gegenüber 18% bei unstabilisiertem PP.
    Notes: The relative effectiveness of five commercially available stabilizers on the photooxidation and thermal ageing of polypropylene (PP) was investigated by following changes in mechanical properties. Samples of PP containing different percentages of Cyasorb UV-531 were prepared (designated as PC0.5-31, PC1-31, PC1.5-31, and PC2-31, respectively). The effect of photooxidation on thermal behaviour was investigated by differential scanning calorimetry and thermogravimetric analysis. 2-Hydroxy-4-n-octyloxy benzophenone (2% w/w) was most effective in stabilizing PP towards discolouration and brittleness. After 32 h irradiation, 81% retention in yield strength was observed in case of PC1-31 against 18% in case of PP.
    Additional Material: 8 Ill.
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  • 47
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 153 (1987), S. 113-124 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Käufliche Weizenmehlstärke wurde unter Verwendung verschiedener Mengen Schwefelkohlenstoff und Acrylnitril xanthogeniert und cyanethyliert und dann zur Herstellung von modifizierten Stärke-Naturkautschuk-Masterbatches eingesetzt. Weiterhin wurden die Einflüsse untersucht, die die Gleichgewichte der Xanthogenierung und Cyanethylierung gegenseitig aufeinander ausüben. Die Ergebnisse werden auf der Basis definierter Wechselwirkungen zwischen der Xanthogenatgruppe und dem freien Acrylnitril erklärt. Hierbei führen sowohl sterische Faktoren als auch die höhere Elektrophilie des Acrylnitrils zum Zerfall der Xanthogenatgruppe. Daher kann die Cyanethylierung nur noch in einem geringeren Ausmaß erfolgen.
    Notes: Common wheat flour starch was subjected to xanthation followed by cyanoethylation at various levels of carbon disulfide and acrylonitrile to prepare modified starchnatural rubber masterbatches. Mutual influences of the extents of equilibrium xanthation and cyanoethylation on each other have been studied. The results have been explained on the basis of a definite interaction between xanthate group and free acrylonitrile in which both the steric factors and higher electrophilicity of acrylonitrile lead to the decomposition of xanthate groups and reduced the extent of cyanoethylation.
    Additional Material: 8 Ill.
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  • 48
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Aus Polychloropren und Polyvinylchlorid wurden Blends in verschiedenen Zusammensetzungen hergestellt und ihre Eigenschaften bestimmt. Die Eigenschaften der Blends zeigen, daß sie Polychloropren in vielen Anwendungen ersetzen können.
    Notes: Blends of polychloroprene rubber and plasticized polyvinylchloride have been prepared in various compositions and their properties evaluated. The properties of the blends show that they can be used to replace polychloroprene in many applications.
    Additional Material: 12 Ill.
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  • 49
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: The present paper describes a rheo-optical apparatus consisting of an elongational rheometer (with rotary clamps) and a device to measure birefringence. This equipment was designed to perform homogeneous deformations on polymer melts in the simple elongational mode. Elongational experiments were performed on polyisobutylene samples at room temperature using different strain rates (from \documentclass{article}\pagestyle{empty}\begin{document}$\dot \varepsilon$\end{document} 0.01 s-1 to 1 s-1). In typical experiments homogeneous elongations up to λ ≈ 200 and stresses up to 2 · 106 Pa were achieved. The stress, the birefringence, and the deformation were obtained by measuring the force, the sample thickness, the optical retardation (the frequency of the sampling was 20 Hz) and the width of the sample (the frequency of the sampling was 3 Hz). It was found that the stress-optical coefficient was constant. The homogeneity of the deformations was carefully controlled because inhomogeneities cause serious errors in the measurements of elongational viscosity and birefringence.
    Notes: Es wird über eine rheo-optische Apparatur zur Verstreckung von Polymerschmelzen mit rotierenden Klemmen berichtet, die mit einer Doppelbrechungs-Meßeinrichtung ausgerüstet ist. Mit dieser Einrichtung können einfache Dehnungen an Polymerschmelzen bis zu hohen Verstreckgraden unter homogenen Bedingungen durchgeführt werden. Während des Deformationsvorganges können die Spannung, die Doppelbrechung und die Probendicke mit einer Meßrate von 20 Hz, sowie die Probenbreite mit ca. 3 Hz erfaßt werden.Wir haben Messungen an Polyisobutylen bei Raumtemperatur mit verschiedenen Dehngeschwindigkeiten (0,01 s-1 〈 \documentclass{article}\pagestyle{empty}\begin{document}$\dot \varepsilon$\end{document} 〈 1 s-1) bis zu einem Verstreckgrad von λ ≈ 200 durchgeführt. Dabei wurden Spannungen bis zu 2 · 106 Pa erhalten. Das spannungsoptische Gesetz war bei homogener Versuchsführung stets erfüllt. Es wird gezeigt, daß ohne Kontrolle der Dehngeschwindigkeit und insbesondere bei inhomogener Dehung nicht nur Abweichungen vom spannungsoptischen Gesetz, sondern auch große Fehler bei der Spannungs- bzw. Viskositätsberechnung auftreten. Deshalb wurde großer Wert auf die Prüfung der Homogenität der Dehnung gelegt.
    Additional Material: 10 Ill.
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  • 50
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 153 (1987), S. 187-195 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: The miscibility of various polymethylmethacrylate (PMMA)/polybutylmethacrylate (PBMA)/poly(methylmethacrylate-co-butylmethacrylate)systems has been studied. PMMA and PBMA are immiscible. Methacrylic homopolymers and copolymers are immiscible, too. A one-phase mixture from PMMA and PBMA is only accessible by copolymerization.
    Notes: Die Mischbarkeit von verschiedenen Systemen aus Polymethylmethacrylat (PMMA), Polybutylmethacrylat (PBMA) und Poly(methylmethacrylat-co-butylmethacrylat) (P(MMA-co-BMA)) wurde untersucht. PMMA und PBMA sind miteinander nicht mischbar. Die untersuchten Homopolymeren und entsprechende Methacrylatcopolymere bilden ebenfalls heterogene Systeme. Einphasige Mischungen aus PMMA und PBMA sind nur über Copolymerisation erreichbar.
    Additional Material: 2 Ill.
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  • 51
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Mit Hilfe der 13C-NMR-Spektroskopie wurde die Entwicklung der Oligomerenverteilung während der Polymerisation von 13C-angereichertem Ethylen mit dem löslichen Ziegler-Katalysatorsystem Cp2TiMeCl/AlMe2Cl verfolgt. Zuordnung und quantitative Auswertung aller Signale der verschiedenen wachsenden Ketten werden beschrieben. Die Geschwindigkeiten der Ethylen- und der Cp2 TiMeCl-Abnahme sowie die Bildungsgeschwindigkeit neuer Ketten konnten direkt aus den Spektren ermittelt werden. So läßt sich zum ersten Mal zeigen, daß die Konzentration der Ti-Propyl-und Ti-Pentylspezies in einen stationthen Zustand einlaufen. Dies ermbglicht, die Geschwindigkeitskonstanten der Ethyleninsertion in die Ti-Kohlenstoffbindung von Ti-Me, Ti-Pr und Ti-Pe zu ermitteln. Diese Ergebnisse fiihren zu einem detaillierten Ein-blick in den Ablauf der ersten Insertionsschritte und sind so eine Grundlage fur die mathematische Modellierung. Sie sind aufierdem ein weiterer unabhlngiger Beweis für die Giiltigkeit des dynamischen Modells des Mechanismus der Ethylenpolymerisation mit lbslichen Ziegler-Katalysatoren, nlmlich die Bildung der polymerisationsaktiven Spezies in zwei aufeinanderfolgenden sehr dynamischen Gleichgewichtsreaktionen.
    Notes: The development of the oligomer distribution during the polymerization of 13C-enriched ethylene by the soluble Ziegler catalyst system Cp2 TiMeCl/AlMe2Cl was followed by 13C-NMR spectroscopy. The assignment of the signals from the growing chains is described in full. It is shown that the rate of consumption of ethylene and Cp2 TiMeCl and the rate of formation of new chains can be monitored directly from the spectra. The concentrations of Ti-propyl and Ti-pentyl species during the polymerization were followed spectroscopically; both attain a steady state concentration. The relative rates were determined for the insertion of ethylene in the Ti-carbon bond of Ti-Me, Ti-Pr and Ti-Pe. These results give a detailed insight into the way that the oligomer distribution develops and provide a basis for its computer simulation. They also provide an independent proof that the dynamic model for the mechanism of ethylene polymerization with soluble Ziegler catalysts of the type Cp2 TiRCl/AlRnClm is correct.
    Additional Material: 8 Ill.
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  • 52
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 154 (1987), S. 99-110 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Der Einfluß verschiedener Reaktionsbedingungen auf die Bromierung von ataktischem Poly(propylen) (APP) in Tetrachlorkohlenstofflösung wurde untersucht. Mit zunehmender Reaktionszeit steigt der Bromierungsgrad. Auch mit steigender Verdünnung der APP-Lösung nimmt die Bromierungsgeschwindigkeit zu, welche bezüglich der APP-Konzentration die Ordnung 0,66 hat. Dies wird erklärt durch die anfängliche Substitution eines Wasserstoffs am tertiären Kohlenstoffatom. Die folgende H-Abstraktion an den benachbaren sekundären und primären Kohlenstoffatomen ist erleichtert. Die scheinbare Aktivierungsenergie wurde zu 11,9 kcal/mol bestimmt. Die Bromierungsgeschwindigkeit steigt bis zu einem APP : Br2-Molverhältnis von 1 : 1 an, darüber hinaus wird die Geschwindigkeit unabhängig vom Molverhältnis. Die Bromierung scheint folgendermaßen zu verlaufen: Nach anfänglicher Substitution eines tertiären H-Atoms durch freie Bromradikale werden nach und nach auchdie sekundäen und primären H-Atome durch weitergehende Substitution oder durch Addition nach einem Eliminierungsschritt ersetzt. Das IR-Spektrum bestätigt die Anwesenheit von Brom in den Proben.
    Notes: Effects of various reaction conditions on bromination of atactic poly(propylene) (APP) in carbon tetrachloride solution were studied. It was found that with the increase of the reaction time the extent of bromination increases. Also with an increased dilution of APP the rate of bromination increased following a bromination order of 0.66 with respect to APP concentration. This has been ascribed to initial replacement of the hydrogen at the tertiary carbon atoms followed by enhanced ease of abstraction from the neighbouring secondary and primary carbon atoms. The apparent activation energy was found to be 11.9 kcal/mol. The rate of bromination increases with an increase of the APP: Br2 molar ratio up to 1 : 1, beyond which the rate becomes independent of this ratio. Mechanism of bromination appears to be an initial substitution of tertiary H-atoms by bromine radicals followed subsequently by replacement of secondary and primary H-atoms via either progressive substitution or elimination-addition. IR spectra confirm the presence of bromine in the samples.
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  • 53
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    Biopolymers 26 (1987), S. 5-8 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 54
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    Biopolymers 26 (1987), S. 213-229 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a theoretical basis and new methods for the determination of thermodynamic functions from scanning calorimetry data. A thermodynamic state is defined here as an ensemble of microstates in the system, and it can be defined only through assumptions of its heat capacity function and the two integral constants. With these assumptions, scanning calorimetry data can be analyzed using the single or double (or multi-) deconvolution presented here. New equations to calculate the van't Hoff enthalpy function and the calorimetric enthalpy function are presented. We prove that the agreement of these two functions is a necessary and sufficient factor for the condition that the system can be described with the assumed two-state model.
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  • 55
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    Biopolymers 26 (1987), S. 251-260 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Infrared absorption and ir linear dichroism measurements have been performed on poly[d(A-T)-Cs+] films at various relative humidities. At high relative humidity, samples are in a B form; at low relative humidity, in a C form. The B → C conformational transition is shown to be a noncooperative one corresponding to a gradual evolution of the backbone geometry of the polynucleotide within the B family. the C-form-type spectrum is characteristic of an alternated phosphodiester chain with a dinucleotidic repeat unit.
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  • 56
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    Biopolymers 26 (1987) 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 57
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 58
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    Biopolymers 26 (1987), S. 403-414 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular mechanical simulations on base-paired deoxyhexanucleoside phosphates, (dAdT)3 · (dAdT)3, (dTdA)3 · (dTdA)3, (dGdC)3 · (dGdC)3, and (dCdG)3 · (dCdG)3, have been carried out to assess their energetic stabilities in left- and right-handed forms. These hexamers have also been simulated with alternating sugar-puckering profiles with the combinations (purine : C2′-endo-pyrimidine : C3′-endo) and (purine : C3′-endo-pyrimidine C2′-endo). The right-handed models have been found to be the energetically most stable structures and the left-handed structures are significantly destabilized. This instability has been rationalized in terms of competition between stabilizing stacking interactions on one hand, and distortions in the bond angles and torsion angles in the sugar-phosphate backbone on the other.
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  • 59
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The flexibility of hairpin loops containing n bases (residues) has been examined using a theoretical model [N. L. Marky and W. K. Olson (1982), Biopolymers, 21, 2329-2344] of oligonucleotide loop closure. The study is based on correlated probabilities of chain separation and terminal residue orientation as outlined previously. The probabilities are calculated using standard statistical mechanical methods as functions of local conformational changes of the chain backbone. Our results for an RNA chain of 9 residues suggest that the anticodon loop is a dynamic structure capable of assuming a variety of different spatial conformations. Free energy values related to the various conformations span a narrow range of values (2-4 kcal/mole) and compare well with experimental observations in aqueous solution. Conformational transitions between the loop conformations are within less than 0.5 kcal/mole in free energy. The different spatial loop conformations and the likely pathways between them may have potential relevance to the molecular translation of the genetic code.
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  • 60
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    Biopolymers 26 (1987), S. 463-480 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Secondary-structure prediction has been used to investigate the conformation of the N- and C-terminal telopeptides for type I and type III collagen. The three predictive methods (Chou and Fasman, Robson and co-workers, Lim) indicate mainly aperiodic conformations. A common structural motif is provided by the positioning of β-turns, particularly in the vicinity of the residue sites involved in intermolecular cross-links. An alternative model to that of Helseth et al [(1979) Biopolymers 18, 3005-3014] for the secondary structure of the N-terminal telopeptide of type I collagen is proposed. The general features of these two contrasting structures have been surveyed by model-building techniques employing molecular graphics and energy minimization. The role of the telopeptide component in the structural design of the biomaterial collagen is assessed. Notably, the alternative model clearly serves to demonstrate the compatibility of current cross-linking evidence with the quasi-hexagonal model for the packing of molecules within a collagen fibril.
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  • 61
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Conformational analysis from the pattern and intensities of cross-peaks in the two-dimensional nuclear Overhauser effect proton nmr spectra of the homopolymer, poly(dA) · poly(dT), and the analogous oligomer, d(AAAAAATTTTTT)2, indicate that they both exist in the B-conformation. The conformation of the ApT/TpA junction in the oligomer is significantly different from the rest of the base pairs.
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  • 62
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    Biopolymers 26 (1987) 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 63
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    Biopolymers 26 (1987), S. 609-611 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 64
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    Biopolymers 26 (1987) 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 65
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    Biopolymers 26 (1987), S. iii 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Topics: Chemistry and Pharmacology
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  • 66
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    Biopolymers 26 (1987), S. 1-3 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 67
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    Biopolymers 26 (1987), S. 27-43 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The influence of calcium ions on the polymerization induced in fibrinogen solutions by thrombin and by Reptilase has been investigated by meansof static and dynamic light scattering in combination with measurements of the release of the fibrinopeptide A. The calcium concentration was varied in the range between 0.3 and 103 calcium ions per fibrinogen molecule. The enzyme concentration was chosen sufficiently low so that it was possible to make quantitative observations as a function of time, in particular, beforethe onset of gelation. Likewise, the influence of calcium ions on the enzymatically induced polymerization of fragment X was studied. The results indicate that there are at least three mechanisms by which calcium can influence the evolution of the polymer system on the path to gelation and clotting. Which mechanism dominates depends upon the calcium concentration.
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  • 68
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    Biopolymers 26 (1987), S. 17-26 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We examined the variation in the solvent accessibility and hydrophobicity of the amino acids along the sequences of 58 soluble globular proteins with known tertiary structure. We found that there is a significant tendency for the accessibilities to run in clusters along the sequence but that the hydrophobicities are distributed without such nonrandom clusters. Theseresults suggest severe limitations on the power of sequence analysis tools that use average hydrophobicity scores of overlapping subsequences to predict accessibility.
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  • 69
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    Biopolymers 26 (1987), S. 109-119 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The CD helix bands for infinitely long helical polymers are shown tobe composed of two parts: a derivative-shaped band plus an ordinary Gaussian-like band. The derivative-shaped band results from the zero-order term of an expansion while the Gaussian-like band results from the first-order expansion term. However, the intensities of the two bands are shown to be of the same order of magnitude. They are both linear in the coulombic coupling of transition charge densities for polymer transitions. The sum yields a skewed derivative-shaped band. The shapes of net CD helix bands are shown to not depend on the approximations used for averaging over orientations if the usual systems, such as polypeptides and polynucleotides, are considered in their long-wave-length spectral regions.
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  • 70
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    Biopolymers 26 (1987), S. 137-168 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A procedure, CONGEN, for uniformly sampling the conformational spaceof short polypeptide segments in proteins has been implemented. Because thetime required for this sampling grows exponentially with the number of residues, parameters are introduced to limit the conformational space that has to be explored. This is done by the use of the empirical energy function ofCHARMM [B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan and M. Karplus (1983) J. Comput. Chem. 4, 187-217] and truncating the search when conformations of grossly unfavorable energy are sampled. Tests are made to determine control parameters that optimize the search without excluding important configurations. When applied to known protein structures, the resulting procedure is generally capable of generating conformations where the lowest energy conformation matches the known structure within a rms deviation of 1 Å.
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  • 71
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The binding of tris(2,2′-bipyridyl)ruthenium(II) cations [Ru(bpy)2+3] with single- and double-stranded (ss and ds) DNA, and the polynucleotides poly(A), poly(C), poly(G), poly(I), poly(I) · poly(C), and poly(U), was studied in aqueous solution. Steady-state electrical conductivity measurements with the polynucleotides, ssDNA, and dsDNA reveal that approximately three nucleotides offer one binding site. This may be compared with the ratio [nucleotide]/[Mg2+] of 2.4 : 1 for dsDNA. After laser excitation (353 nm), the luminescence of Ru(bpy)2+3 bound to nucleic acids shows two decay components. The contribution of the fast component, which is interpreted as resulting from quenching processes of the absorbed ruthenium complex, exhibits a maximum with increasing [nucleotide]/[Ru(bpy)2+3] at a ratio of about three to one. Bound Ru(bpy)2+3 can be released from the strand by addition of NaClO4 [half-concentration: 2.5 and ≤ 10 mM for poly(U) and dsDNA, respectively].
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  • 72
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: One approach to finding the conformation of minimum energy for a complicated molecule is to perform energy minimization, perhaps coupled to more exhaustive search procedures such as dynamics or Monte Carlo sampling, from many starting conformation. Where there are geometric constraints on the conformations, as in a ring molecule, or a variable loop starting and ending in known constant regions of one of a series of homologous proteins, rapidly generating many such starting conformations, all satisfying the constraints, has been a problem in the past. We have devised an algorithm, which we call random tweak, which performs this task in the context of a torsional description of a molecule, and have used it to model the backbones of the six CDRs (complementarity determining regions) of the immunoglobulin MCPC603. These range in size from 5 to 19 residues, and have from 8 to 36 variable dihedral angles. Ensembles of 100 properly closed backbone structures for each CDR were generated under several conditions of van der Waals screening internally and against the rest of the molecule, and ensembles of 1000 were generated for selected CDRs. These structure “libraries” reveal how the geometry at the base of a CDR and the topography of the surrounding protein surface restrict the region of space that a given CDR can occupy. In accord with simple notions of chain molecule statistics, the more highly extended a CDR at its base, the more similar the possible structures and the fewer that are necessary to span the conformational space. Energy minimization and molecular dynamics studies (reported elsewhere) using these libraries to furnish starting conformations show that, as the number of residues in a CDR goes from five to nine, the number of randomly generated structures necessary to ensure that low-lying energetic minima, such as the native conformation, will be found several times goes from a few tens to a few hundred. Some of the spatial features of an ensemble of random conformations are implicit in the histogram of the rms atomic displacements calculated for all the pairs in the ensemble. The random tweak method is carried out by setting each dihederal angle on the main chain of the variable fragment to a random value, then using an iterated linearized Lagrange multiplier technique to enforce the geometric constraints with the minimal conformational perturbation. The time required for the algorithm is linear in fragment length, and the resulting ability of the method to handle large loops makes it especially applicable to the modeling of homologous proteins. In most cases, hundreds of acceptable structures could be generated in a few hours on a VAX 11/780. Where van der Waals screening against fixed atoms need not be performed, as for isolated ring molecules, generation times go down by an order of magnitude or more.
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  • 73
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    Biopolymers 26 (1987), S. 1717-1729 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Dynamic light-scattering measurements were carried out for collagen in acetate buffer (pH 4.8) extracted from lathyritic ratskin. The correlation functions were analyzed in terms of the semiflexibility of collagen molecules. The experimental Γ/K2 vs K2 relationship was compared with the theoretical one based on formulation including anisotropy in translational diffusion, chain flexibility, and the hydrodynamic interaction; Γ is the average decay rate and K is the magnitude of the momentum transfer vector. By using the model parameters evaluated from the Γ/K2 vs K2 relationship, a good agreement was obtained between profiles of theoretical and experimental correlation functions over the entire delay times. Detailed examinations of the dynamic light-scattering spectrum permitted us to conclude that a set of the contour length L of 300 nm and the Kuhn length γ-1 of 340 nm are much more probable than other sets of L and γ-1 that equally explain static quantities such as the radius of gyration. The results show that collagen molecules are well characterized by a wormlike chain model.
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  • 74
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have studied the absorption bands of oxy- and carbonmonoxyhemoglobin in the wavelength range of 650-350 nm (visible and Soret bands) and in the temperature range of 300-20 K. The spectra in the whole temperature range have been successfully deconvoluted in terms of gaussian components. The analysis of the temperature dependence of the first and second moment of the bands enables us to compare dynamic properties of the heme group in oxy- and carbonmonoxyhemoglobin. The results of the analysis indicate that the “mean-effective” frequency of the nuclear motion coupled to the electronic transition responsible for the visible bands is higher in carbonmonoxy- than in oxyhemoglobin. The possible functional relevance of this finding is discussed.
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  • 75
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    Biopolymers 26 (1987), S. 1789-1807 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new static model of enzymatic cleavage of polymeric substrates such as nucleic acids has been derived. The model is compared to that elaborated by Tanford and to experimental data. In predicting the fragment distribution for a restriction enzyme digestion of a circular substrate, the model is superior to that of Tanford.
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  • 76
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Biopolymers 26 (1987), S. 1431-1444 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The allowed conformations of the μ-receptor-selective cyclic opioid peptide analog were determined using a grid search through the entire conformational space. Energy minimization of the 13-membered ring structure lacking the exocyclic Tyr1 residue and the Phe3 side chain using the molecular mechanics program Maximin resulted in only four low-energy conformations. These four ring structures served as templates for a further energy minimization study with the Tyr1 residue and Phe3 side chain added to the molecule. The results indicated that the Tyr1 and Phe3 side chains enjoy considerable orientational freedom, but nevertheless, only a limited number of low-energy side-chain configurations were found. The obtained low-energy conformers are discussed in relation to various proposed models of the bioactive conformation of enkephalins and morphiceptin.
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  • 78
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformational equilibria of seven methyl β-D-mannobioside conformers have been studied theoretically in five solvents. The structure of each individual conformer has been refined by the PCILO quantum-chemical method from the seven distinct low-energy regions determined from (Φ, Ψ) maps calculated by a potential function method. The stability of the conformers in dilute solution has been evaluated by using a method that consists of electrostatic, dispersion, and cavity terms. The calculated abundance of conformers depends on the solvent and results indicate that the preponderant conformer in the solution may not be the one adopted by mannobiose in the crystalline form. Based on the determined abundance of conformers, thermodynamically averaged nmr parameters, dipole moment, and linkage rotation have been calculated. The solvation behavior of methyl β-D-mannobioside is compared to those previously estimated for cellobiose and maltose.
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    Biopolymers 26 (1987), S. 1509-1526 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nonspecific interaction of the mitogenic lectin Concanavalin A (Con A) with glycosyl-free liposomes of various composition has been investigated by microcalorimetric titration measurements. The results obtained show the following features of main interest: (1) the affinity constants (Ka) of the interaction of Con A with liposomal bilayers are in the order of magnitude 105-106M-1. The reaction enthalpies (ΔH) are positive, and small (approximately 0.1 KJ mol-1 lipid), compared to the free energy terms (-ΔG = 30-40 KJ mol-1 lipid). All lectin-lipid interactions are strongly entropy-controlled (ΔH/TΔS 〈 1.0). These thermodynamic features are characteristic for hydrophobic interaction processes. (2) The liposomal head-group charge does not significantly affect the lipid-affinity of Con A. Electrostatic forces thus appear to play a minor role in lectin-lipid interactions. (3) The lipid affinity of Con A is sensitive to the fluidity of the liposomal bilayers, increasing with increasing fluidity. Below the gel to liquid-crystal phase transition temperature, the lectin binding to liposomal bilayers is inhibited. (4) The binding isotherms, corresponding to the interaction of Con A with liposomes, composed of tightly packed, saturated phospholipids, exhibit pronounced positive cooperativity. This phenomenon is absent in the binding curves, corresponding to the interaction of Con A with more fluid liposomal bilayers. (5) The Con A specific inhibitor α-D-methylmannopyranoside (50 mM) drastically increases the molar reaction enthalpy. The Ka term is significantly reduced in presence of the inhibitor sugar. Urea induces analogous changes in the thermodynamic parameters of the lectin-lipid interaction. The effects of α-D-methylmannopyranoside are thus not Con A specific, but are attributable to solvent effects. (6) It was shown that the binding of one Con A molecule affects a large number (approximately 1000) of phospholipid molecules in the liposomal bilayer. (7) The affinity constants (Ka) of the interaction of Con A with glycosyl-free lipids are smaller by a factor of approximately 10, compared to the Ka terms, reported for Con A binding to biological membranes. The presence of glycosidic receptor groups thus controls the specificity of lectin-membrane interactions, whereas the nonspecific lectin-lipid interactions appear to represent the main driving force for the strong attachment of the lectin to membrane surfaces.
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  • 80
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    Biopolymers 26 (1987), S. 1601-1620 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, we derive the general forms of the equations required to extract thermodynamic data from equilibrium transition curves on oligomeric and polymeric nucleic acids of any molecularity. Significantly, since the equations and protocols are general, they also can be used to characterize thermodynamically equilibrium processes in systems other than nucleic acids. We briefly review how the reduced forms of the general equations have been used by many investigators to evaluate mono- and bimolecular transitions, and then explain how these equations can be generalized to calculate thermodynamic parameters from common experimental observables for transitions of higher molecularities. We emphasize the strengths and weaknesses of each method of data analysis so that investigators can select the approach most appropriate for their experimental circumstances. We also describe how to analyze calorimetric heat capacity curves and noncalorimetric differentiated melting curves so as to extract both model-independent and model-dependent thermodynamic data for transitions of any molecularity. The general equations and methods of analysis described in this paper should be of particular interest to laboratories that currently are investigating association and dissociation processes in nucleic acids that exhibit molecularities greater than two.
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  • 81
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report the solid-phase synthesis and conformational analysis of a 14-membered, cyclic enkephalin analog, H—Tyr—c[—D—A2bu—Gly—Phe—D—Leu—] (where A2bu represents α,γ-diaminobutyric acid). The results from the guinea pig ileum (GPI) and mouse vas deferens (MVD) assays show that the analog, though active, has little selectivity for the μ or δ opioid receptors. Conformational analysis is carried out using 1H-nmr and computer simulations, including molecular dynamics and energy minimizations. The results obtained here are compared with the findings of our studies carried out on the μ-receptor-selective diastereomer, H—Tyr—c[—D—A2bu—Gly—Phe—Leu—] [N. Mammi, M. Hassan, and M. Goodman (1985) J. Am. Chem. Soc. 107, 4008-4013]. This comparison allows for insight into the regiospecificity of these cyclic enkephalin analogs.
    Additional Material: 3 Ill.
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  • 82
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Plasma fibronectin is a 450-kD glycoprotein composed of two similar subunits connected by interchain disulfide bridges that may fold over in solution, allowing the amino terminus of each chain to bind the carboxyl terminus of the same subunit or a different subunit, thereby allowing polymerization. In order to study the characteristics of the fold-over interaction, the interaction between the amino terminal 29-kD fragment of fibronectin with native fibronectin has been studied in detail. One 29-kD molecule bound per fibronectin subunit, the apparent equilibrium dissociation constant was 40 nM, and the half-times for association and dissociation at 22°C were, respectively, 16 h and 23 days. Complexation could be inhibited by high concentrations of salt, but not by 8M urea. Amino terminal 20-kD and carboxyl terminal 8-kD subfragments of the 29-kD fragment also bound fibronectin and the activity was dependent on the integrity of the type 1 loop structures. The kinetics of the interaction of 29-kD fragment with fibronectin were unaffected by the presence of ligands, but were affected by detergents such as sodium dodecyl sulfate or deoxycholate, which enhanced the rate of interaction over 100-fold or 6-fold, respectively. Therefore, the interaction of fibronectin with ionic cell membrane components such as deoxycholate in vivo may trigger polymerization.
    Additional Material: 6 Ill.
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  • 83
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    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 26 (1987), S. Si 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 84
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    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 26 (1987), S. S25 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Synthesis, spectroscopy, and computer simulations are used in an integrated approach to elucidate secondary structure of oligopeptides. Three lactam-bridge peptides were synthesized and examined. One of these model compounds was shown to prefer a β-turn conformation, as indicated by spectroscopy (CD and nmr), and by computer simulations of minimum potential energy and of molecular dynamics. Partial retro-inverso cyclic analogs of enkephalin were also synthesized and investigated. Biological activity studies of the analogs indicated that the Gly3 carbonyl group and the side-chain orientation of the L-Leu5 residue are important. Hydrogen-bonding patterns for the three analogs are described in terms of the spectroscopic evidence correlated to the molecular dynamics simulations.
    Additional Material: 3 Ill.
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  • 85
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The multiple-minima problem is the most formidable in the conformational analysis of polypeptides. Several approaches have been developed to surmount this problem, and we present an additional one here that may possibly be extendable to very large polypeptides. In this new approach, designated the Self-Consistent Electric Field (SCEF) method, we calculate the electric field, due to the whole molecule, at each CO and NH group of the peptide units, and also in the middle of the C′N peptide bonds, for an arbitrary starting conformation. It is assumed that the native conformation has approximately optimal orientations of its group dipoles in the electric field. The direction of the electric field with respect to the CO and NH bond dipole moments provides information as to which peptide units are the worst oriented. We then compute the changes in the backbone dihedral angles φ and ψ required to align the most unfavorably oriented peptide-unit dipole moments along the electric field. After carrying out such alignment of dipoles, a complete potential energy function is used in a minimization procedure to locate the nearest local minimum. The SCEF and energy-minimization procedures are then applied iteratively to try to locate the global minimum. The effectiveness of this method is illustrated by computations on very different starting conformations of terminally blocked 19-residue chains of poly(L-alanine), for which the global minimum is judged to be the right-handed α-helix.
    Additional Material: 6 Ill.
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  • 86
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nature of the local main-chain conformation of polypeptides with charged side chains has been the subject of considerable discussion since Tiffany and Krimm first proposed [(1968) Biopolymers 6, 1379-1381] that, rather than being random, the chain is locally relatively regular, with conformations similar to that of a left-handed threefold helix. Such structures, referred to as “extended-helix” (EH) conformations, have now been studied in a charged poly(L-glutamic acid) system by a combination of Raman spectroscopy and normal-mode analysis. Calculations were done for EH conformations with 3.0 and 2.4 residues/turn, using force fields refined for α-helix, 31-helix, and β-sheet structures. Together with previous results on the α-helix and β-sheet forms, an interesting new correlation emerged: the frequency of the CαC stretch skeletal mode, usually found in the 900-1000 cm-1 region of the Raman spectrum, is essentially linearly correlated with the value of the φ angle. Applying this relationship to the observed frequencies of the α-helix and β-sheet forms of poly(L-glutamic acid), we find that an observed sharp band in the spectrum of crystals of the calcium salt of poly(L-glutamic acid) (which is close to the frequency observed for the charged form in solution) corresponds to an EH conformation very close to that predicted from energy calculations. These studies thus provide very strong support for our proposal that charged polypeptide chains are not random but adopt local conformations of the EH type.
    Additional Material: 3 Ill.
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  • 87
    Electronic Resource
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    New York : Wiley-Blackwell
    Biopolymers 26 (1987), S. S161 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The time course of a noise signal is not completely random, since it is coupled to the characteristic dynamical behavior of the physical system that produces the noise. The statistical properties of the noise may thus be very informative about the properties of the noise-generating system. The use of the autocorrelation function, of modified autocorrelation functions that show directionality with respect to the time axis, and of probability density-distribution functions of intervals in noise traces are discussed. Thus, by labeling specific points on polymer chain molecules by suitable chormophores between which excitation energy transfer may occur and by analyzing the autocorrelation function of the fluctuations in the emitted fluorescence under steady illumination, one may characterize the internal dynamics of the polymer molecules. It is also shown that the presence or absence of time directionality in noise traces, as tested with the help of some of the above-mentioned statistical functions, may demonstrate whether the noise-generating system is at thermodynamic equilibrium or whether irreversible processes are coupled to the dynamic changes that produce the noise signals.
    Additional Material: 7 Ill.
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  • 88
    Electronic Resource
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    New York : Wiley-Blackwell
    Biopolymers 26 (1987), S. S193 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Salt-promoted adsorption of proteins occurs on hydrophobic gels, on immobilized metal ions e.g., Zn2+, Co2+, Ni2+, Cu2+, and on newly described absorbents provisionally called “thiophilic gels.” The latter gels are characterized by the ligand structure —SO2—CH2—CH2—S—R. In a simple form (R = —CH2—CH2—OH) the “T-gel” is extremely useful for rapid isolation of immunoglobulins from complex mixtures. When R is rich in π-electrons the thiophilic affinity will be superimposed by charge-transfer coupling with hitherto unknown counterligands in interacting proteins. The use of tandem and cascade processes for protein fractionation according to several more or less independent separation parameters is briefly demonstrated.
    Additional Material: 7 Ill.
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  • 89
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    New York : Wiley-Blackwell
    Biopolymers 26 (1987), S. S223 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Microbial polysaccharides have become significant industrial products in recent years, primarily because of their high molecular weight and unique rheological properties. More recently, a new class of microbial biopolymer has been developed - namely, the exopolysaccharide bioemulsifiers. The best studied of this class of biopolymer is the capsular anionic polysaccharide of the oil-degrading bacterium Acinetobacter calcoaceticus RAG-1, emulsan. The emulsan polymer (MW, 106) consists of D-galacatosamine, D-galactosamine uronic acid (pKa, 3.01), and a diamino deoxyhexosamine. The amphipathic properties of emulsan are due in part to the presence of fatty acids linked to the polysaccharide backbone in both ester and amide linkages. Emulsan is characterized by a very high affinity for the oil/water interface, and its major industrial application is in the stabilization of oil-in-water emulsions at very low concentrations (emulsan : oil, 1 : 1000). This interfacial binding is accompanied by a conformational change in the polymer, which in turn allows for the concentration of normally water-soluble cations, proteins, and even phages in the oil layer after emulsion separation. Emulsan is now a commercial product produced by fermentation on an industrial scale. Two major applications are likely to involve its ability to stabilize heavy oil-in-water emulsions for (1) transportation in pipelines of high-viscosity oils at lower temperatures and (2) upgrading of high-viscosity fuels so that the homogeneous oil/water emulsions can be burned directly without water removal. Both applications have been tested on a semi-industrial scale and their feasibility has been demonstrated.
    Additional Material: 7 Ill.
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  • 90
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Es wurden kationische Polyurethane mit Piperazinringen in der makromolekularen Kette hergestellt. Die Polymeren bilden elastische und lichtdurchlässige Filme. Das Verhalten der verdünnten Lösungen in Lösungsmitteln mit verschiedenen Dielektrizitätskonstanten wurde untersucht.
    Notes: Cationic polyurethanes containing piperazine rings on the macromolecular chain were synthesized. The polymers form flexible and transparent films. The behaviour of diluted solutions in solvents of different dielectrical constants was studied.
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  • 91
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    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 147 (1987), S. 113-122 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: In der vorliegenden Arbeit werden die Charakteristika von pigmentiertem Polypropylen (PP) untersucht. Die Ergebnisse zeigen, daß die Fließeigenschaften von PP-Schmelzen, die Morphologie und das Zugverhalten der Fasern deutlich von der Anwesenheit verschiedener, in der PP-Matrix dispergierter Pigmente beeinflußt werden. Die Auswirkungen verschiedener, dem PP zugefügten Pigmente zeigen große Unterschiede. Der Fließwiderstand von PP steigt mit Zugabe von Phthalocyaninblau, Ruß und Titandioxid, fällt aber bei der Anwesenheit von “BR red” und “GL orange” Die Strangaufweitungseffekte der PP-Schmelze werden durch Addition dieser Pigmente intensiviert. Die Elastizitätsgrenze von Fasern mit stäbchenförmiger Struktur ist 80-125% niedriger als die von Fasern mit Sphärulitstruktur.
    Notes: In this paper the characteristics of polypropylene (PP) containing pigments are systematically studied. The results show that the flow properties of PP melt, morphological structures, and drawing behaviour of the fibres are obviously affected by the presence of certain pigments dispersed in the PP matrix. The effects of various pigments added in PP display great difference. The flow resistance of PP increases with the addition of phthalocyanine blue, carbon black, and titanium dioxide, but decreases with the presence of BR red and GL orange. The extrudate swell effects of PP melt are intensified by adding these pigments. The yield stress of filaments with rod structure is 80-125% lower than that of filaments with spherulitic structure.
    Additional Material: 8 Ill.
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  • 92
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    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 147 (1987), S. 147-156 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: The grafting of a liquid acrylic derivative (2-methylenepentane-1,5-dicarboxylic acid diethylester) on the surface of a polyethylene film (HD) was carried out in the presence of benzoylperoxide. The wettability of the surface was investigated with respect to the adhesion properties against aluminium and compared with those of a film of polyethylene grafted in mass with acrylic acid. The mobility of the surface grafted chains may cause the differences in the observed comportment.
    Notes: Le greffage d'un dérivé acrylique liquide (méthylène-2 pentanedïoate-1,5 de diéthyle) est effectué en présence de peroxyde de benzoyle à la surface d'un film de polyéthylène (HD). Les propriétés de mouillabilité de la surface sont examinées en relation avec les propriétés d'adhésion vis à vis de l'aluminium, et comparées avec celles d'un film de polyéthylène greffé dans la masse à l'acide acrylique. La mobilité des chaǐnes greffées à la surface pourrait ětre à l'origine des différences de comportement observées.
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  • 93
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    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 150 (1987), S. 151-159 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Die Polymerisation von Methacrylamid wurde in wäßriger Phase unter Verwendung von Persulfat/Äpfelsäure und Persulfat/Ethanolamin als Redox-Systeme unter Stickstoff untersucht. Bezüglich des Persulfats wurde für beide Fälle eine Reaktion erster Ordnung gefunden, für Äpfelsäure ergab sich die Ordnung 1/2, für Ethanolamin nullte Ordnung. Für Methacrylamid wurde im Ansatz mit K2S2O8/Äpfelsäure erste Ordnung und im Ansatz mit K2S2O8/Ethanolamin die Ordnung 1,5 gefunden. Das mittlere Molekulargewicht wurde viskosimetrisch für die unter verschiedenen Bedingungen erhaltenen Proben bestimmt.
    Notes: The aqueous polymerization of methacrylamide was studied by using persulphate/malic acid and persulphate/ethanolamine redox pairs under nitrogen atmosphere. The order with respect to persulphate was found to be one half with both the redox systems. Malic acid and ethanolamine show half order and zero order, respectively. Methacrylamide has first order dependence on the rate of polymerization initiated by K2S2O8-malic acid system and one and half order dependence on the rate of polymerization initiated by K2S2O8-ethanolamine redox pair. Viscometric average molecular weight was determined for the samples obtained under different kinetic conditions.
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  • 94
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    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 150 (1987), S. 1-11 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Ataktisches Polypropylen wurde durch die Umsetzung mit Dicumylperoxid (8 Gew.-%) und einer Allylverbindung (8 Gew.-%) (Eugenolmethylether, Allylphenylether, Allylharnstoff, N-Allylthioharnstoff, Allylmalonsäurediethylester und N-Allylanilin) bei 170°C funktionalisiert. Bei der Reaktion von tert-Butylazidoformat mit ataktischem Polypropylen wurden maximal 1,8 Gew.-% Carbamatgruppen in das Polymere eingebaut. Die Mechanismen der beiden Reaktionstypen werden diskutiert.
    Notes: Atactic polypropylene was functionalized by reaction with dicumyl peroxide (8 wt.-%) and allyl compounds (8 wt.-%) such as eugenol methylether, allylphenylether, allylurea, N-allylthiourea, diethyl allylmalonate, N-allylaniline at 170°C. Using tert-butyl azidoformate carbamate groups (1.8 wt.-%) were attached to atactic polypropylene. The mechanism of both types of reactions is discussed.
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  • 95
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    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 150 (1987), S. 21-32 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Es wurde die elektrische Leitfähigkeit von Styrol-Butadien-Kautschuk (SBR-1502), der mit unterschiedlichen Konzentrationen von sehr schnell spritzbarem Furnace-Ruß (70, 80, 90 und 100 phr) beladen war, untersucht. Auf der Basis des Modells von Holm wurde eine qualitative Beschreibung für die elektrische Leitfähigkeit durch diese Verbundstoffe gesucht. Der Druckkoeffizient K wurde berechnet und zeigte eine starke Abhängigkeit von den Rußkonzentrationen.
    Notes: The electrical conduction was investigated in styrene butadiene rubber (SBR-1502) loaded with different concentrations of fast extrusion furnace (FEF) black (70, 80, 90, and 100 phr). On the bases of Holm's model, a qualitative description for the electrical conduction through these composites was sought. The pressure coefficient K was calculated and found to be strongly dependent on the carbon black concentrations.
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  • 96
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    Angewandte Makromolekulare Chemie 150 (1987), S. 13-19 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Es wird ein Verfahren zur Bestimmung der niedermolekularen Anteile von Instrumententafel-Folien beschrieben. Die Lösungsmittel-Extrakte der Folien werden mit Hilfe der präparativen Umkehr- bzw. Normalphasen-HPLC fraktioniert und die Fraktionen über ihre IR-Spektren charakterisiert. Vorzüge und Nachteile beider Verfahren werden diskutiert.
    Notes: A procedure to obtain information concerning the low molecular weight compounds of dashboard foils is described. Solvent extracts of the foils were fractionated by preparative reversed or normal phase HPLC, respectively. The fractions were characterized by their infrared spectra. The benefits and the shortcomings of the two methods are discussed.
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  • 97
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: A synergetic model is proposed for the development of the surface structure on UV-Laser irradiated polymers and especially synthetic fibres. It is suggested that thermal contributions to the UV-laser-polymer-interaction produce a very thin, highly heated layer of molten material at the ablation limit. The formation of the typical surface structure is then thought to be caused by Marangoni-convection and shrinkage because of intrinsic stress. The parameters of the effect therefore are the absorption coefficient for the corresponding laser wavelength as a measure of the thickness of the molten layer and the existence of the shrinking behaviour.
    Notes: Ein synergetisches Modell wird vorgeschlagen für die Entstehung der Oberflächenstruktur von UV-laserbestrahlten Polymeren und speziell Synthesefasern. Dabei wird angenommen, daß durch thermische Beiträge zur UV-Laser-Polymer-Wechselwirkung eine sehr dünne, hocherhitzte Schmelzschicht an der Ablationsgrenze entsteht. Das Zusammenwirken von Marangoni-Konvektion und Schrumpfverhalten aufgrund innerer Spannungen ist dann für das Entstehen der typischen Struktur verantwortlich. Parameter für das Auftreten des Effekts sind hierbei der Absorptionskoeffizient für die jeweilige Wellenlänge, der die Dicke der Schmelzschicht bestimmt, sowie die Existenz des Schrumpfes.
    Additional Material: 6 Ill.
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  • 98
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    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 151 (1987), S. 69-83 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Es wurden neue organofunktionelle Siloxane aus γ-Methacryloxypropyltrimethoxysilan (MPTMS) durch Umesterung von Methoxygruppen mit linearen höheren Alkoholen, Etheralkoholen und α-Hydroxysäuren hergestellt. Die Faktoren die die Substitutionsverhältnisse beeinflussen, wurden bestimmt.Diese Siloxane wurden mit Methylmethacrylat (MMA) copolymerisiert und mit Ethylenglykoldimethacrylat vernetzt, um den Einfluß der substituierten Gruppen auf den Sauerstoffpermeabilitätskoeffizienten (Pd) und die Eigenschaften der freien Oberflächenenergie der resultierenden Polymeren zu prüfen.Die Substitution der Sauerstoff enthaltenden polaren Gruppen erniedrigte die Sauerstoffdurchlässigkeit wegen der Wechselwirkungen zwischen den polaren Gruppen, die das freie Volumen erniedrigen. Diese Gruppen jedoch erhohten die polare Komponente der freien Oberflächenenergie (γPS) und somit die gesamte freie Oberflgchenenergie (γS). Die Hydrophilie der Carbitol und 2-Ethoxyethanol enthaltenden Siloxan-Methylmethacrylat-Copolymeren macht sie fur biomedizinische Anwendungen geeignet.
    Notes: New organofunctional siloxanes from γ-methacryloxypropyltrimethoxysilane (MPTMS) were synthesized by transesterification of methoxy groups with linear high alcohols, ether alcohols, and α-hydroxyacids. The factors affecting the substitution ratios were determined.These siloxanes were copolymerized with methyl methacrylate (MMA), crosslinked with ethylene glycol dimethacrylate (EGDM) in order to examine the effect of substituted groups to the oxygen permeability coefficient (Pd) and surface free energy properties of the resultant copolymers.The substitution of the oxygen containing polar groups decreased the oxygen permeability due to the interactions between polar groups decreasing the free volume. However, these groups increased the polar component of surface free energy (γSP) and thus total surface free energy (γS). The hydrophilicity of the carbitol and 2-ethoxyethanol containing siloxane-MMA copolymers was found to be suitable for biomedical applications.
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  • 99
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    Angewandte Makromolekulare Chemie 151 (1987), S. 275-275 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 100
    Electronic Resource
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    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 151 (1987), S. 95-101 
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Es wird ein Modell vorgeschlagen, nach dem die Dehnungsviskosität von Blends mit der Theorie des Freien Volumens so korreliert werden kann, daß die Dehnungsviskosität eines Blends für jede Zusammensetzung aus den Dehnungsviskositäten und dem Gewichtsbruch der Komponenten bestimmt werden kann. Die Voraussagen des Modells wurden an experimentellen Daten in vier Fällen überprüft.
    Notes: A model has been proposed to correlate the elongational viscosity of blends with the free volume theory so that the elongational viscosity of a blend at any composition can be determined from the elongational viscosity and the weight fractions of the individual components. The predictions of the model are compared with experimental data in four cases and found to give reasonable good agreement.
    Additional Material: 2 Ill.
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