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  • 2000-2004  (57)
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  • 1
    Publikationsdatum: 2014-11-10
    Beschreibung: Graphs with circular symmetry, called webs, are relevant w.r.t. describing the stable set polytopes of two larger graph classes, quasi-line graphs and claw-free graphs. Providing a decent linear description of the stable set polytopes of claw-free graphs is a long-standing problem. However, even the problem of finding all facets of stable set polytopes of webs is open. So far, it is only known that stable set polytopes of webs with clique number $\leq 3$ have rank facets only while there are examples with clique number $〉4$ having non-rank facets.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 2
    Publikationsdatum: 2014-02-26
    Beschreibung: The bio-heat transfer equation is a macroscopic model for describing the heat transfer in microvascular tissue. In [{\sl Deuflhard, Hochmuth 2002}] the authors applied homogenization techniques to derive the bio-heat transfer equation as asymptotic result of boundary value problems which provide a microscopic description for microvascular tissue. Here those results are generalized to a geometrical setting where the regions of blood are allowed to be connected. Moreover, asymptotic corrector results are derived.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 3
    Publikationsdatum: 2014-11-10
    Beschreibung: Stable multi-sets are an evident generalization of the well-known stable sets. As integer programs, they constitute a general structure which allows for a wide applicability of the results. Moreover, the study of stable multi-sets provides new insights to well-known properties of stable sets. In this paper, we continue our investigations started in [{\sl Koster and Zymolka 2002}] and present results of three types: on the relation to other combinatorial problems, on the polyhedral structure of the stable multi-set polytope, and on the computational impact of the polyhedral results. First of all, we embed stable multi-sets in a framework of generalized set packing problems and point out several relations. The second part discusses properties of the stable multi-set polytope. We show that the vertices of the linear relaxation are half integer and have a special structure. Moreover, we strengthen the conditions for cycle inequalities to be facet defining, show that the separation problem for these inequalities is polynomial time solvable, and discuss the impact of chords in cycles. The last result allows to interpret cliques as cycles with many chords. The paper is completed with a computational study to the practical importance of the cycle inequalities. The computations show that the performance of state-of-the-art integer programming solvers can be improved significantly by including these inequalities.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 4
    Publikationsdatum: 2014-02-26
    Beschreibung: In this paper, first solutions of the dust moment equations developed in [{\sl Woitke & Helling 2002}] for the description of dust formation and precipitation in brown dwarf and giant gas planet atmospheres are presented. We consider the special case of a static brown dwarf atmosphere, where dust particles continuously nucleate from the gas phase, grow by the accretion of molecules, settle gravitationally and re-evaporate thermally. Applying a kinetic description of the relevant microphysical and chemical processes for TiO$_2$-grains, the model makes predictions about the large-scale stratification of dust in the atmosphere, the depletion of molecules from the gas phase, the supersaturation of the gas in the atmosphere as well as the mean size and the mass fraction of dust grains as function of depth. Our results suggest that the nucleation occu in the upper atmosphere where the gas is cool, strongly depleted, but nevertheless highly supersaturated ($S\!\gg\!1$). These particles settle gravitationally and populate the warmer layers below, where the in-situ formation (nucleation) is ineffective or even not possible. During their descent, the particles grow up to radii $\approx\!0.3\,\mu{\rm m}\,...\,150\,\mu{\rm m}$, depending gas around the cloud base. The particles finally sink into layers which are sufficiently hot to cause their thermal evaporation. Hence, an effective transport mechanism for condensable elements exi considered solid/liquid material. In the stationary case studied here, this downward directed element transport by precipitating dust grains is balanced by an upward directed flux of condensable elements from the deep interior of the star via convective mixing (no dust without mixing). We find a self-regulation mechanism which leads to an approximate phase equilibrium ($S\!\approx\!1$) around the cloud base. The mass fraction of dust present in the atmosphere results be to approximately given by the mass fraction of condensable elements in the gas being mixed up.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 5
    Publikationsdatum: 2020-03-09
    Beschreibung: Analysis of phenomena that simultaneously occur on quite different spatial and temporal scales require adaptive, hierarchical schemes to reduce computational and storage demands. For data represented as grid functions, the key are adaptive, hierarchical, time-dependent grids that resolve spatio-temporal details without too much redundancy. Here, so-called AMR grids gain increasing popularity. For visualization and feature identification/tracking, the underlying continuous function has to be faithfully reconstructed by spatial and temporal interpolation. Well designed interpolation methods yield better results and help to reduce the amount of data to be stored. We address the problem of temporal interpolation of AMR grid data, e.g.\ for creation of smooth animations or feature tracking. Intermediate grid hierarchies are generated by merging the cells on all refinement levels that are present in the key frames considered. Utilizing a clustering algorithm a structure of nested grids is induced on the resulting collection of cells. The grid functions are mapped to the intermediate hierarchy, thus allowing application of appropriate interpolation techniques.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 6
    facet.materialart.
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    Publikationsdatum: 2020-03-09
    Beschreibung: An improved general-purpose technique for the visualization of symmetric positive definite tensor fields of rank two is described. It is based on a splatting technique that is built from tiny transparent glyph primitives which are capable to incorporate the full directional information content of a tensor. The result is an information-rich image that allows to read off the preferred directions in a tensor field at each point of a three-dimensional volume or two-dimensional surface. It is useful for analyzing slices or volumes of a three-dimensional tensor field and can be overlayed with standard volume rendering or color mapping. The application of the rendering technique is demonstrated on general relativistic data and the diffusion tensor field of a human brain.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 7
    Publikationsdatum: 2014-11-10
    Beschreibung: Graphs with circular symmetry, called webs, are relevant for describing the stable set polytopes of two larger graph classes, quasi-line graphs [{\sl Giles and Trotter 1981, Oriolo 2001}] and claw-free graphs [{\sl Galluccio and Sassano 1997, Giles and Trotter 1981}]. Providing a decent linear description of the stable set polytopes of claw-free graphs is a long-standing problem [{\sl Grötschel, Lov\'asz, and Schrijver 1988}]. However, even the problem of finding all facets of stable set polytopes of webs is open. So far, it is only known that stable set polytopes of webs with clique number $\leq 3$ have rank facets only [{\sl Dahl 1999, Trotter 1975}] while there are examples with clique number $\geq 4$ having non-rank facets [{\sl e.g. Liebling et al. 2003, Oriolo 2001, P\^echer and Wagler 2003}]. In this paper, we provide a construction for non-rank facets of stable set polytopes of webs. We use this construction to prove, for several fixed values of $\omega$ including all odd values at least 5, that there are only finitely many webs with clique number $\omega$ whose stable set polytopes admit rank facets only.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 8
    Publikationsdatum: 2020-11-13
    Beschreibung: We present an algorithm that constructs parametrizations of boundary and interface surfaces automatically. Starting with high-resolution triangulated surfaces describing the computational domains, we iteratively simplify the surfaces yielding a coarse approximation of the boundaries with the same topological type. While simplifying we construct a function that is defined on the coarse surface and whose image is the original surface. This function allows access to the correct shape and surface normals of the original surface as well as to any kind of data defined on it. Such information can be used by geometric multigrid solvers doing adaptive mesh refinement. Our algorithm runs stable on all types of input surfaces, including those that describe domains consisting of several materials. We have used our method with success in different fields and we discuss examples from structural mechanics and biomechanics.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 9
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    Unbekannt
    Publikationsdatum: 2020-08-05
    Beschreibung: This article investigates a certain class of combinatorial packing problems and some polyhedral relations between such problems and the set packing problem.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 10
    Publikationsdatum: 2014-02-26
    Beschreibung: We construct non-constructible simplicial $d$-spheres with $d+10$ vertices and non-constructible, non-realizable simplicial $d$-balls with $d+9$ vertices for $d\geq 3$.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 11
    Publikationsdatum: 2014-11-11
    Beschreibung: We consider the problem of designing a network that employs a non-bifurcated shortest path routing protocol. The network's nodes and the set of potential links are given together with a set of forecasted end-to-end traffic demands. All relevant hardware components installable at links or nodes are considered. The goal is to simultaneously choose the network's topology, to decide which hardware components to install on which links and nodes, and to find appropriate routing weights such that the overall network cost is minimized. In this paper, we present a mathematical optimization model for this problem and an algorithmic solution approach based on a Lagrangian relaxation. Computational results achieved with this approach for several real-world network planning problems are reported.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 12
    Publikationsdatum: 2014-02-26
    Beschreibung: We investigate the impact of link and path restoration on the cost of telecommunication networks. The surprising result is the following: the cost of an optimal network configuration is almost independent of the restoration concept if (i) the installation of network elements (ADMs, DXCs, or routers) and interface cards, (ii) link capacities, and (iii) working and restoration routings are simultaneously optimized. We present a mixed-integer programming model which integrates all these decisions. Using a branch-and-cut algorithm (with column generation to deal with all potential routing paths), we solve structurally different real-world problem instances and show that the cost of optimal solutions is almost independent of the used restoration concept. In addition, we optimize spare capacities for given shortest working paths which are predetermined with respect to different link metrics. In comparison to simultaneous optimization of working and restoration routings, it turns out that this approach does not allow to obtain predictably good results.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 13
    Publikationsdatum: 2020-11-13
    Beschreibung: In the dial-a-ride-problem (DARP) objects have to be moved between given sources and destinations in a transportation network by means of a server. The goal is to find a shortest transportation for the server. We study the DARP when the underlying transportation network forms a caterpillar. This special case is strongly NP-hard in the worst case. We prove that in a probabilistic setting there exists a polynomial time algorithm which almost surely finds an optimal solution. Moreover, with high probability the optimality of the solution found can be certified efficiently. We also examine the complexity of the DARP in a semi-random setting and in the unweighted case.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 14
    Publikationsdatum: 2019-01-29
    Beschreibung: The paper presents a new affine invariant theory on asymptotic mesh independence of Newton's method in nonlinear PDEs. Compared to earlier attempts, the new approach is both much simpler and more natural from the algorithmic point of view. The theory is exemplified at collocation methods for ODE boundary value problems and at finite element methods for elliptic PDE problems.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 15
    Publikationsdatum: 2014-02-26
    Beschreibung: In this paper we introduce the notion of smoothed competitive analysis of online algorithms. Smoothed analysis has been proposed by [{\sl Spielman and Teng} STOC 2001] to explain the behaviour of algorithms that work well in practice while performing very poorly from a worst case analysis point of view. We apply this notion to analyze the Multi-Level Feedback (MLF) algorithm to minimize the total flow time on a sequence of jobs released over time when the processing time of a job is only known at time of completion. The initial processing times are integers in the range $[1,2^K]$. We use a partial bit randomization model, where the initial processing times are smoothened by changing the $k$ least significant bits under a quite general class of probability distributions. We show that MLF admits a smoothed competitive ratio of $O(max((2^k/\sigma)^3, (2^k/\sigma)^2 2^K-k))$, where $\sigma$ denotes the standard deviation of the distribution. In particular, we obtain a competitive ratio of $O(2^K-k)$ if $\sigma = \Theta(2^k)$. %The analysis holds for an oblivious as well as for a stronger adaptive %adversary. We also prove an $\Omega(2^{K-k})$ lower bound for any deterministic algorithm that is run on processing times smoothened according to the partial bit randomization model. For various other smoothening models, including the additive symmetric smoothening model used by [{\sl Spielman and Teng}], we give a higher lower bound of $\Omega(2^K)$. A direct consequence of our result is also the first average case analysis of MLF. We show a constant expected ratio of the total flow time of MLF to the optimum under several distributions including the uniform distribution.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 16
    Publikationsdatum: 2014-11-11
    Beschreibung: For the general G/G/1 processor sharing (PS) system a sample path result for the sojourn times in a busy period is proved, which yields a relation between the sojourn times under PS and FCFS discipline. In particular, the result provides a formula for the mean sojourn time in G/D/1-PS in terms of the mean sojourn time in the corresponding G/D/1-FCFS, generalizing known results for GI/M/1 and M/GI/1. Extensions of the formula provide the basis for a two-moment approximation of the mean sojourn time in G/GI/1-PS in terms of a related G/D/1-FCFS.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 17
    Publikationsdatum: 2014-02-26
    Beschreibung: The paper surveys recent progress in the mathematical modelling and simulation of essential molecular dynamics. Particular emphasis is put on computational drug design wherein time scales of $msec$ up to $min$ play the dominant role. Classical long-term molecular dynamics computations, however, would run into ill-conditioned initial value problems already after time spans of only $psec=10^{-12} sec$. Therefore, in order to obtain results for times of pharmaceutical interest, a combined deterministic-stochastic model is needed. The concept advocated in this paper is the direct identification of metastable conformations together with their life times and their transition patterns. It can be interpreted as a {\em transfer operator} approach corresponding to some underlying hybrid Monte Carlo process, wherein short-term trajectories enter. Once this operator has been discretized, which is a hard problem of its own, a stochastic matrix arises. This matrix is then treated by {\em Perron cluster analysis}, a recently developed cluster analysis method involving the numerical solution of an eigenproblem for a Perron cluster of eigenvalues. In order to avoid the 'curse of dimension', the construction of appropriate boxes for the spatial discretization of the Markov operator requires careful consideration. As a biomolecular example we present a rather recent SARS protease inhibitor.
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    Sprache: Englisch
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  • 18
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    Publikationsdatum: 2021-02-01
    Beschreibung: The operative planning problem in natural gas distribution networks is addressed. An optimization model focusing on the governing PDE and other nonlinear aspects is presented together with a suitable discretization for transient optimization in large networks by SQP methods. Computational results for a range of related dynamic test problems demonstrate the viability of the approach.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 19
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    Publikationsdatum: 2014-02-26
    Beschreibung: This article presents a new computational approach to the three-dimensional (3D) modeling of ribonucleic acid (RNA) sequences with unknown spatial structure. The main concept is a mapping of the query sequence onto the 3D structures of a suitable template RNA molecule. This technique called \textit{threading} has originally been developed for the modeling of protein 3D structures. The application to RNA systems bridges the information gap between the growing mass of RNA sequence data and the relatively limited number of available 3D structures. The new RNA threading method is demonstrated on a tRNA model system because sufficient representative 3D structures have experimentally been elucidated and deposited in the public databases. Nevertheless, the method is in principle transferable on all other RNA species. Algorithms are developed that decompose these template structures into their secondary structure elements and gather this information in a specific template database. The best template is chosen with public alignment and secondary structure prediction tools which are integrated in the RNA modeling module. The structural information gathered from the template and the best alignment is combined to establish a comprehensive 3D model of the query sequence. A range of complete tRNA structures has successfully been modeled with the RNA threading method. The prototype module visualizes the models and provides convenient access to the proposed 3D structures. Therefore, the method could give new insight into a variety of RNA systems which in the recent years have become increasingly important as potential new pharmaceutical agents.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 20
    Publikationsdatum: 2014-02-26
    Beschreibung: Collection of abstracts of the Korean-German Bilateral Symposium on Scientific Computing, Berlin January 15/16, 2004
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 21
    Publikationsdatum: 2014-11-11
    Beschreibung: Beim Entwurf und Ausbau von Informations- und Kommunikationsnetzwerken m{ü}ssen zahlreiche interdependente Entscheidungen getroffen und gleichzeitig mannigfaltige Bedingungen ber{ü}cksichtigt werden. Die verf{ü}gbaren technischen und organisatorischen Alternativm{ö}glichkeiten sind normalerweise so vielf{ä}ltig und komplex, dass eine manuelle Planung praktisch nicht m{ö}glich ist. In diesem Artikel wird das Potential und die Methodik der mathematischen Optimierung bei der kostenoptimalen Planung von Kommunikationsnetzen vorgestellt. Als Ausgangspunkt wird exemplarisch eine typische praktische Aufgabe, die Struktur- und Konfigurationsplanung mehrstufiger Telekommunikationsnetzwerke, dargestellt. Anschließend werden kurz die wesentlichen Modellierungstechniken und Verfahrensans{ä}tze der mathematischen Optimierung skizziert. Abschließend gehen wir auf die Planung einer ad{ä}quaten Informations- und Kommunikations- Infrastruktur f{ü}r ein dezentrales Energieversorgungsnetz ein.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 22
    Publikationsdatum: 2020-08-05
    Beschreibung: Point-to-Multipoint systems are one kind of radio systems supplying wireless access to voice/data communication networks. Such systems have to be run using a certain frequency spectrum, which typically causes capacity problems. Hence it is, on the one hand, necessary to reuse frequencies but, on the other hand, no interference must be caused thereby. This leads to the bandwidth allocation problem, a special case of so-called chromatic scheduling problems. Both problems are NP-hard, and there exist no polynomial time approximation algorithms with a guaranteed quality. One kind of algorithms which turned out to be successful for many other combinatorial optimization problems uses cutting plane methods. In order to apply such methods, knowledge on the associated polytopes is required. The present paper contributes to this issue, exploring basic properties of chromatic scheduling polytopes and several classes of facet-defining inequalities.
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    Sprache: Englisch
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  • 23
    Publikationsdatum: 2020-02-11
    Beschreibung: The UMTS radio network planning problem poses the challenge of designing a cost-effective network that provides users with sufficient coverage and capacity. We describe an optimization model for this problem that is based on comprehensive planning data of the EU project MOMENTUM. We present heuristic mathematical methods for this realistic model, including computational results.
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    Sprache: Englisch
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  • 24
    Publikationsdatum: 2014-02-26
    Beschreibung: Relaying -- allowing multiple wireless hops -- is a protocol extension for cellular networks conceived to improve data throughput. Its benefits have only been quantified for small example networks. For assessing its general potential, we define a complex resource allocation\slash{}scheduling problem. Several mathematical models are presented for this problem; while a time-expanded MIP approach turns out intractable, a sophisticated column generation scheme leads to good computational results. We thereby show that for selected cases relaying can increase data throughput by 30\% on the average.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 25
    Publikationsdatum: 2014-02-26
    Beschreibung: Finding conflict-free wavelength assignments with a minimum number of required conversions for a routing of the lightpaths is one of the important tasks within the design of all-optical networks. We consider this problem in multi-fiber networks with different types of WDM systems. We give a detailed description of the problem and derive its theoretical complexity. For practical application, we propose several sequential algorithms to compute appropriate wavelength assignments. We also perform computational experiments to evaluate their performance. For the iterative algorithms, we identify characteristic patterns of progression. Two of these algorithms qualify for application in practice.
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    Sprache: Englisch
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  • 26
    Publikationsdatum: 2014-09-30
    Beschreibung: A recently developed algorithm allows Rigid Body Docking of ligands to proteins, regardless of the accessibility and location of the binding site. The Docking procedure is divided into three subsequent optimization phases, two of which utilize rigid body dynamics. The last one is applied with the ligand already positioned inside the binding pocket and accounts for full flexibility. Initially, a combination of geometrical and force-field based methods is used as a Coarse Docking strategy, considering only Lennard-Jones interactions between the target and pharmaceutically relevant atoms or functional groups. The protein is subjected to a Hot Spot Analysis, which reveals points of high affinity in the protein environment towards these groups. The hot spots are distributed into different subsets according to their group affiliation. The ligand is described as a complementary point set, consisting of the same subsets. Both sets are matched in $\mathrm{I\!R}^{3}$, by superimposing members of the same subsets. In the first instance, steric inhibition is nearly neglected, preventing the system's trajectory from trapping in local minima and thus from finding false positive solutions. Hence the exact location of the binding site can be determined fast and reliably without any additional information. Subsequently, errors resulting from approximations are minimized via finetuning, this time considering both Lennard-Jones and Coulomb forces. Finally, the potential energy of the whole complex is minimized. In a first evaluation, results are rated by a reduced scoring function considering only noncovalent interaction energies. Exemplary Screening results will be given for specific ligands.
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    Sprache: Englisch
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  • 27
    Publikationsdatum: 2014-02-26
    Beschreibung: We suggest a new model for the design of telecommunication networks which integrates decisions about the topology, configuration of the switching hardware, link dimensioning, and protected routing of communication demands. Applying the branch-and-cut-algorithm implemented in our network planning and optimization tool DISCNET, we demonstrate that real-world based network planning instances of such an enhanced model can be solved.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 28
    Publikationsdatum: 2020-02-11
    Beschreibung: Dieser Bericht beschreibt die Erfahrungen und Schlussfolgerungen,die im Rahmen der VDS-Vorstudie bei der Speicherung der vom Friedrich-Althoff-Konsortium lizenzierten Zeitschriften des Kluwer-Verlages gewonnen wurden.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 29
    Publikationsdatum: 2020-11-13
    Beschreibung: Der KOBV setzt für die endnutzerbasierte Online-Fernleihe den Sisis ZFL-Server (Zentraler Fernleih-Server) ein. Mit dem Einsatz des ZFL-Servers können in den Bibliotheken echte Rationalisierungseffekte erzielt werden: Der Server ist in der Lage, Fernleih-Bestellungen an lokale Systeme zu übergeben, so dass sie im lokalen System automatisch - ohne Eingreifen von Bibliotheksmitarbeitern - weiterverarbeitet werden können. Im KOBV können derzeit Sisis- und Aleph-Lokalsysteme diese Schnittstelle voll bedienen. Andere Bibliothekssysteme im KOBV, die diese Schnittstelle nicht bedienen können, werden mittels eines E-Mail-Verfahrens in die Online-Fernleihe integriert. Die vorliegende Kurzbeschreibung der Online-Fernleihe im KOBV soll - im Gegensatz zur Spezifikation, die möglichst vollständig sein sollte - einen leicht verständlichen Einblick in die Abläufe der Online-Fernleihe vermitteln. Nach einem Überblick über zu erwartende Rationalisierungseffekte ist der Ablauf einer Online-Fernleih-Bestellung - veranschaulicht durch eine Graphik mit dem technischen Aufbau im KOBV - kurz dargestellt. \vspace{6mm} {\it Hinweis:} Die von einer Arbeitsgruppe des KOBV erstellte Spezifikation zur Online-Fernleihe ist als ZIB Report 02-30 auf dem Preprint-Server des ZIB veröffentlicht. Siehe: Monika Kuberek (Red.) {\begin{rawhtml} 〈a href="http://www.zib.de/Publications/Reports/ZR-02-30.pdf"〉 〈i〉 Spezifikation für eine Verbund-Fernleih-Software im KOBV〈/i〉 〈/a〉 \end{rawhtml}}
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 30
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    Unbekannt
    Publikationsdatum: 2014-02-26
    Beschreibung: The problem of clustering data can often be transformed into the problem of finding a hidden block diagonal structure in a stochastic matrix. Deuflhard et al. have proposed an algorithm that state s the number $k$ of clusters and uses the sign structure of $k$ eigenvectors of the stochastic matrix to solve the cluster problem. Recently Weber and Galliat discovered that this system of eigenvectors can easily be transformed into a system of $k$ membership functions or soft characteristic functions describing the clusters. In this article we explain the corresponding cluster algorithm and point out the underlying theory. By means of numerical examples we explain how the grade of membership can be interpreted.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 31
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    Unbekannt
    Publikationsdatum: 2014-02-26
    Beschreibung: Mit der Entwicklung des KOBV-Informationsportals soll den Benutzern in der Region Berlin-Brandenburg ein verbesserter Zugang zu Informationsressourcen geboten werden. Einen wesentlichen Anteil diese Auf der Grundlage der Analyse der Rahmenbedingungen werden Anforderungen an die Zugriffskontrolle im KOBV definiert und Lösungsmöglichkeiten auf der Ebene allgemeiner Modelle diskutiert.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 32
    Publikationsdatum: 2014-02-26
    Beschreibung: The KOBV Informationsportal aims to be a universal gateway to the sources of information hosted by the partner libraries from the Berlin-Brandenburg area. Due to the large number of these sources, an intuitive navigation is an essential component of the portal. The navigation-component should preserve the partner libraries? independence and overcome their administrative and technical differences. This paper proposes a collection-level navigation with four dimensions: the sources? subject areas (e.g. the first two levels of DDC), the sources? type (e.g. e-journals, databases, OPACs, etc.), the sources? location (e.g. Berlin, Brandenburg) / the library that hosts that source and the sources? accessing state (e.g. free, restricted, etc.).
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 33
    Publikationsdatum: 2014-02-26
    Beschreibung: Our main result is that every n-dimensional polytope can be described by at most (2n-1) polynomial inequalities and, moreover, these polynomials can explicitly be constructed. For an n-dimensional pointed polyhedral cone we prove the bound 2n-2 and for arbitrary polyhedra we get a constructible representation by 2n polynomial inequalities.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 34
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    Publikationsdatum: 2020-02-11
    Beschreibung: The NETLIB has now served for 18 years as a repository of LP problem instances. From the beginning to the present day there was some uncertainness about the precise values of the optimal solutions. We implemented a program using exact rational arithmetic to compute proofs for the feasibility and optimality of an LP solution. This paper reports the \emph{exact} optimal objective values for all NETLIB problems.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 35
    Publikationsdatum: 2014-02-26
    Beschreibung: Based on the knowledge gained from direct numerical simulations which are only possible in the microscale regime, a concept of driven turbulence is presented which allows to enter the mesoscopic scale regime. Here, dust formation under stochastic hydro- and thermodynamic conditions is studied: constructively superimposed stochastic waves initiate dust formation by the creation of singular nucleation events. It, hence, results a varying mean grain size and dust density in space and time. The newly formed dust changes the thermodynamic behavior from almost isotherm to adiabatic and chemically depletes the gas phase.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 36
    Publikationsdatum: 2014-11-11
    Beschreibung: Der scharfe Wettbewerb innerhalb der Telekommunikationsbranche zwingt die Netzbetreiber dazu, ihre Investitionen genau zu planen und immer wieder Einsparungsmanahmen durchzuführen. Gleichzeitig ist es jedoch wichtig, die Qualität der angebotenen Dienste zu verbessern, um neue Kunden zu gewinnen und langfristig an sich zu binden. Die mathematische Optimierung bietet sich für viele solcher Aufgabenstellungen als hervorragend geeignetes Planungswerkzeug an. Ziel dieses Artikels ist es, ihre Methodik und ihre Anwendung speziell zur Kosten- und Qualitätsoptimierung in Kommunikationsnetzen vorzustellen. Anhand von vier konkreten Planungsaufgaben aus dem Bereich der Festnetzplanung wird aufgezeigt, wie sich komplexe Zusammenhänge in flexiblen mathematischen Modellen abbilden lassen und welche Verfahren zur automatisierten Bearbeitung der Probleme eingesetzt werden können. Die hier vorgestellten Methoden zeichnen sich insbesondere dadurch aus, dass sie neben hochwertigen Lösungen auch eine Qualittsgarantie liefern, mit der sich die Lsungen fundiert bewerten lassen. Die dokumentierten Ergebnisse aus verschiedenen Industrieprojekten belegen die Eignung und Güte der mathematischen Optimierung für die Praxis.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 37
    Publikationsdatum: 2014-02-26
    Beschreibung: Dust formation {in brown dwarf atmospheres} is studied by utilizing a model for driven turbulence in the mesoscopic scale regime. We apply a pseudo-spectral method where waves are created and superimposed {within} a {limited} wavenumber interval. The turbulent kinetic energy distribution follows the Kolmogoroff spectrum which is assumed to be the most likely value. Such superimposed, stochastic waves may occur in a convectively active environment. They cause nucleation fronts and nucleation events and thereby initiate the dust formation process which { continues until} all condensible material is consumed. Small disturbances {are found to} have a large impact on the dust forming system. An initially dust-hostile region, which may originally be optically thin, becomes optically thick in a patchy way showing considerable variations in the dust properties during the formation process. The dust appears in lanes and curls as a result of the interaction with waves, i.e. turbulence, which form larger and larger structures with time. Aiming on a physical understanding of the variability of brown dwarfs, related to structure formation in substellar atmospheres, we work out first necessary criteria for small-scale closure models to be applied in macroscopic simulations of dust forming astrophysical systems.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 38
    Publikationsdatum: 2014-02-26
    Beschreibung: Substellar atmospheres are observed to be irregularly variable for which the formation of dust clouds is the most promising candidate explanation. The atmospheric gas is convectively unstable and, last but not least, colliding convective cells are seen as cause for a turbulent fluid field. Since dust formation depends on the local properties of the fluid, turbulence influences the dust formation process and may even allow the dust formation in an initially dust-hostile gas. A regime-wise investigation of dust forming substellar atmospheric situations reveals that the largest scales are determined by the interplay between gravitational settling and convective replenishment which results in a dust-stratified atmosphere. The regime of small scales is determined by the interaction of turbulent fluctuations. Resulting lane-like and curled dust distributions combine to larger and larger structures. We compile necessary criteria for a subgrid model in the frame of large scale simulations as result of our study on small scale turbulence in dust forming gases.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 39
    Publikationsdatum: 2019-01-24
    Beschreibung: The solution of scattering problems described by the Helmholtz equation on unbounded domains is of importance for a wide variety of applications, for example in electromagnetics and acoustics. An implementation of a solver for scattering problems based on the programming language Matlab is introduced. The solver relies on the finite-element-method and on the perfectly-matched-layer-method, which allows for the simulation of scattering problems on complex geometries surrounded by inhomogeneous exterior domains. This report gives a number of detailed examples and can be understood as a user manual to the freely accessible code of the solver HelmPole.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 40
    Publikationsdatum: 2020-03-09
    Beschreibung: \noindent The size of data sets produced on remote supercomputer facilities frequently exceeds the processing capabilities of local visualization workstations. This phenomenon increasingly limits scientists when analyzing results of large-scale scientific simulations. That problem gets even more prominent in scientific collaborations, spanning large virtual organizations, working on common shared sets of data distributed in Grid environments. In the visualization community, this problem is addressed by distributing the visualization pipeline. In particular, early stages of the pipeline are executed on resources closer to the initial (remote) locations of the data sets. \noindent This paper presents an efficient technique for placing the first two stages of the visualization pipeline (data access and data filter) onto remote resources. This is realized by exploiting the ``extended retrieve'' feature of GridFTP for flexible, high performance access to very large HDF5 files. We reduce the number of network transactions for filtering operations by utilizing a server side data processing plugin, and hence reduce latency overhead compared to GridFTP partial file access. The paper further describes the application of hierarchical rendering techniques on remote uniform data sets, which make use of the remote data filtering stage.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 41
    Publikationsdatum: 2014-02-26
    Beschreibung: Relaying is a protocol extension for cellular wireless computer networks; in order to utilize radio resources more efficiently, several hops are allowed within one cell. This paper investigates the principle potential of relaying by casting transmission scheduling as a mathematical optimization problem, namely, a linear program. We analyze the throughput gains showing that, irrespective of the concrete scheduling algorithm, performance gains of up to 30\% on average for concrete example networks are achievable.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 42
    Publikationsdatum: 2014-02-26
    Beschreibung: We call an edge $e$ of a perfect graph $G$ critical if $G-e$ is imperfect and call $e$ anticritical if $G+e$ is imperfect. The present paper surveys several questions in this context. We ask in which perfect graphs critical and anticritical edges occur and how to detect such edges. The main result by [{\sl Wagler, PhD thesis 2000}] shows that a graph does not admit any critical edge if and only if it is Meyniel. The goal is to order the edges resp.~non-edges of certain perfect graphs s.t. deleting resp.~adding all edges in this order yields a sequence of perfect graphs only. Results of [{\sl Hayward 1985}] and [{\sl Spinrad & Sritharan 1995}] show the existence of such edge orders for weakly triangulated graphs; the line-perfect graphs are precisely these graphs where all edge orders are perfect [{\sl Wagler 2001}]. Such edge orders cannot exist for every subclass of perfect graphs that contains critically resp.~anticritically perfect graphs where deleting resp.~adding an arbitrary edge yields an imperfect graph. We present several examples and properties of such graphs, discuss constructions and characterizations from [{\sl Wagler 1999, Wagler PhD thesis 2000}]. An application of the concept of critically and anticritically perfect graphs is a result due to [{\sl Hougardy & Wagler 2002}] showing that perfectness is an elusive graph property.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 43
    Publikationsdatum: 2014-02-26
    Beschreibung: Hasenbusch has proposed splitting the pseudo-fermionic action into two parts, in order to speed-up Hybrid Monte Carlo simulations of QCD. We have tested a different splitting, also using clover-improved Wilson fermions. An additional speed-up between 5 and 20\% over the original proposal was achieved in production runs.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 44
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    Publikationsdatum: 2014-11-10
    Beschreibung: A set of vertices $S\subseteq V$ is called a safe separator for treewidth, if $S$ is a separator of $G$, and the treewidth of $G$ equals the maximum of the treewidth over all connected components $W$ of $G-S$ of the graph, obtained by making $S$ a clique in the subgraph of $G$, induced by $W\cup S$. We show that such safe separators are a very powerful tool for preprocessing graphs when we want to compute their treewidth. We give several sufficient conditions for separators to be safe, allowing such separators, if existing, to be found in polynomial time. In particular, every minimal separator of size one or two is safe, every minimal separator of size three that does not split off a component with only one vertex is safe, and every minimal separator that is an almost clique is safe; an almost clique is a set of vertices $W$ such that there is a $v\in W$ with $W-\{v\}$ a clique. We report on experiments that show significant reductions of instance sizes for graphs from proba! bilistic networks and frequency assignment.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 45
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    Publikationsdatum: 2019-01-29
    Beschreibung: A primal-dual interior point method for optimal control problems is considered. The algorithm is directly applied to the infinite dimensional problem. Existence and convergence of the central path are analyzed, and linear convergence of a short step pathfollowing method is established.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 46
    Publikationsdatum: 2014-02-26
    Beschreibung: We explicitly construct small triangulations for a number of well-known $3$-dimensional manifolds and give a brief outline of some aspects of the underlying theory of $3$-manifolds and its historical development.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 47
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    Publikationsdatum: 2016-06-30
    Beschreibung: Peer-to-Peer (P2P) Systeme werden u.a. zur Verwaltung von großen Datenmengen benutzt, die auf verschiedene Rechner verteilt sind. Benutzern soll damit der Zugriff auf Daten innerhalb des Systems leicht ermöglicht werden. Damit in P2P Systemen die Daten effizient verteilt und gesucht werden können, existieren Distributed Hash Tables. Distributed Hash Tables (DHT) sind eine Methode, um globale Informationen persistent speichern zu können. Der Wertebereich der Hashfunktion, welche die zu veröffentlichenden Einträge auf Werte abbildet, wird in Abschnitte aufgeteilt, die einzelnen Knoten zugeteilt werden. Die meisten DHTs haben aber ein Problem bei der Verteilung der Last. Die verschiedenen DHT Systeme beruhen meist auf einem identischen Ansatz der Lastverteilung. Die Last wird nur mit Hilfe einer Hashfunktion verteilt. Es wird davon ausgegangen, dass diese Funktion die Last gleichmäßig verteilt. Im Rahmen dieser Arbeit wurde ein Verfahren zur Last Verteilung entwickelt, simuliert und implementiert. Bei dem Verfahren wird die Last wie bei der Verteilung von Wärme an die Umgebung abgegeben. Es wird mit existierenden Lastbalancierungsalgorithmen verglichen. Mit diesem neuen Verfahren ist es möglich, Last in DHTs besser zu verteilen ohne große Änderungen an den DHTs vorzunehmen. Es wird gezeigt, wie mit dem Verfahren zusätzlich die Fehlertoleranz des P2P Systems erhöht werden kann.
    Beschreibung: One of the many uses of Peer-to-Peer (P2P) systems is the administration of large data sets that are distributed across different computers, with the goal of facilitating user access to files within the system. Distributed Hash Tables (DHT) are designed to enable the efficient distribution and search of files, by allowing global information to be persistently stored. The range of values of the hash function (the possible entries in the published hash table) are assigned to individual nodes. Most DHTs, however, have a problem with load distribution. The various DHT systems usually operate by distributing load equally among nodes. Thus the load is distributed using the help of the hash function. One assumes this function distributes the load evenly. In the context of this work a method of distributing load has been developed, simulated and implemented. With this method load is transferred in a fashion analogous to the dissipation of heat into the environment. Comparisons with existing algorithms for load balancing are drawn. With the new procedure it is possible to better distribute load in DHTs without requiring major changes to the DHTs themselves. It is shown that with the procedure the fault tolerance of P2P systems may also be increased.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: masterthesis , doc-type:masterThesis
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  • 48
    Publikationsdatum: 2014-02-26
    Beschreibung: The key to molecular conformation dynamics is the direct identification of metastable conformations, which are almost invariant sets of molecular dynamical systems. Once some reversible Markov operator has been discretized, a generalized symmetric stochastic matrix arises. This matrix can be treated by Perron cluster analysis, a rather recent method involving a Perron cluster eigenproblem. The paper presents an improved Perron cluster analysis algorithm, which is more robust than earlier suggestions. Numerical examples are included.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 49
    Publikationsdatum: 2014-11-11
    Beschreibung: In this paper, a new shared protection mechanism for meshed optical networks is presented. Significant network design cost reductions can be achieved in comparison to the well-known 1+1 protection scheme. Demand-wise Shared Protection (DSP) bases on the diversification of demand routings and exploits the network connectivity to restrict the number of backup lightpaths needed to provide the desired level of prorection. Computational experiments approve the benefits of the concept DSP for cost efficient optical network designs.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 50
    Publikationsdatum: 2019-05-10
    Beschreibung: The correlation of the inner architecture of bone and its functional loading was already stated by Wolff in 1892. Our objective is to demonstrate this interdependence in the case of the human mandible. For this purpose, stress/strain profiles occuring at a human lateral bite were simulated. Additionally, by a combination of computer graphics modules, a three--dimensional volumetric visualization of bone mineral density could be given. Qualitative correspondences between the density profile of the jaw and the simulated stress/strain profiles could be pointed out. In the long run, this might enable the use of the simulation for diagnosis and prognosis. The solution of the underlying partial differential equations describing linear elastic material behaviour was provided by an adaptive finite element method. Estimates of the discretization errors, local grid refinement, and multilevel techniques guaranteed the reliability and efficiency of the method.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 51
    Publikationsdatum: 2014-02-26
    Beschreibung: UMTS is a 3rd generation mobile telecommunication system which enables multi-service and multi-bit rate communication going beyond the possibilities of previous systems. The simulator MoDySim models UMTS in great detail. Characteristics of UMTS such as soft hand-over and the interdependency of load and capacity among neighbouring cells are challenges for the parallelisation of such a system. In this paper we explain how the software was parallelised and present performance results of a UMTS simulation for the city of Berlin.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 52
    Publikationsdatum: 2014-02-26
    Beschreibung: We report on a numerical reinvestigation of the Aoki phase in lattice QCD with two flavors of Wilson fermions where the parity-flavor symmetry is spontaneously broken. For this purpose the Hybrid Monte Carlo algorithm was used and an explicit symmetry-breaking source term $h\bar{\psi} i \gamma_{5} \tau^{3}\psi$ was added to the Wilson fermion action. The order parameter $\langle\bar{\psi}i\gamma_{5}\tau^{3}\psi\rangle$ was studied at several values of $(\beta,\kappa,h)$ on lattices of sizes $4^4$ to $12^4$. Our largest lattices can be considered as infintely large allowing to extrapolate to $h=0$. The existence of a parity-flavor-breaking phase can be confirmed at $\beta=4.0$ and $\beta=4.3$ while we find no sign of parity-flavor-breaking at $\beta=4.6$ and $\beta=5.0$.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 53
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    Publikationsdatum: 2014-02-26
    Beschreibung: In this paper we interpret clustering as a mapping of data into a simplex. If the data itself has simplicial struture this mapping becomes linear. Spectral analysis is an often used tool for clustering data. We will show that corresponding singular vectors or eigenvectors comprise simplicial structure. Therefore they lead to a cluster algorithm, which consists of a simple linear mapping. An example for this kind of algorithms is the Perron cluster analysis (PCCA). We have applied it in practice to identify metastable sets of molecular dynamical systems. In contrast to other algorithms, this kind of approach provides an a priori criterion to determine the number of clusters. In this paper we extend the ideas to more general problems like clustering of bipartite graphs.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 54
    Publikationsdatum: 2016-06-09
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: masterthesis , doc-type:masterThesis
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  • 55
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    Publikationsdatum: 2019-10-24
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: annualzib , doc-type:report
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  • 56
    Publikationsdatum: 2022-04-11
    Beschreibung: The Web of the future will provide a huge amount of information. We need better ways for dealing with and managing the information. A qualified semantic annotation of the information plays a key role for the Web of the future. This article gives an overview about the efforts of the mathematical community to build up a distributed and open information and communication system for mathematics: the Math-Net. The Math-Net Initiative has developed metadata schemas for some classes of Web resources which are relevant in mathematics. Math-Net Services process this information and enable the user to efficiently search and access the information.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 57
    Publikationsdatum: 2022-07-07
    Beschreibung: In this paper we propose a new finite element realization of the Perfectly Matched Layer method (PML-method). Our approach allows to deal with arbitrary shaped polygonal domains and with certain types of inhomogeneous exterior domains. Among the covered inhomogeneities are open waveguide structures playing an essential role in integrated optics. We give a detailed insight to implementation aspects. Numerical examples show exponential convergence behavior to the exact solution with the thickness of the PML sponge layer.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
    Format: application/postscript
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  • 58
    Digitale Medien
    Digitale Medien
    Springer
    Journal of molecular evolution 15 (1980), S. 79-101 
    ISSN: 1432-1432
    Schlagwort(e): Molecules ; Interstellar ; Chemistry ; Isotopes ; Solar system
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary The study of interstellar molecules broadly includes two areas of interest. One area uses the unique ability of molecules to act as probes of the physical conditions in the cold, dense, visually opaque component of the interstellar medium. The physical properties of this and other components of the interstellar medium are summarized. The other area deals with the chemistry of interstellar molecules, recent aspects of which are emphasized in this review. Gas-phase chemistry, shock chemistry, and grain surface chemistry are discussed in the context of recent observations. No present observations suggest that surface reactions are relevant, but neither can they be ruled out. Ion-molecule reactions are clearly operative, at least for the simpler species. Chemical isotope fractionation is reviewed, andd it is concluded that the complexities of the chemistry allow no cosmological conclusions to be drawn from observations of deuterium in interstellar molecules, while the presence of13C in interstellar molecules permits an estimate of the12C/13C ratio which is consistent with the current concepts of the nucleosynthesis history of the Galaxy. Possible connections between interstellar molecules and the early molecular history of the solar system are discussed.
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    Springer
    Pure and applied geophysics 118 (1980), S. 128-151 
    ISSN: 1420-9136
    Schlagwort(e): Galactic cosmic rays ; Solar proton events ; Particle precipitation ; Chemistry
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract An assessment is made of the relative contribution of certain classes of energetic particle precipitation to the chemical composition of the middle atmosphere with emphasis placed on the production of odd nitrogen and odd hydrogen species and their subsequent role in the catalytic removal of ozone. Galactic cosmic radiation is an important source of odd nitrogen in the lower stratosphere but since the peak energy deposition occurs below the region where catalytic removal of O3 is most effective, it is questionable whether this mechanism is important in the overall terrestrial ozone budget. The precipitation of energetic solar protons can periodically produce dramatic enhancement in upper stratospheric NO. The long residence time of NO in this region of the atmosphere, where catalytic interaction with O3 is also most effective, mandates that this mechanism be included in future modelling of the global distribution of O3. Throughout the mesosphere the precipitation of energetic electrons from the outer radiation belt (60°≲Λ≲70°) can sporadically act as a major local source of odd hydrogen and odd nitrogen leading to observable O3 depletion. Future satellite studies should be directed at simultaneously measuring the precipitation flux and the concomitant atmosphere modification, and these results should be employed to develop more sophisticated models of this important coupling.
    Materialart: Digitale Medien
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  • 60
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 823-831 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The effect of the DNA-binding oligopeptide distamycin A on the B to A transition of DNA in ethanol/water solutions has been studied by means of CD. (The overbars indicate that it does not matter which particular form of the corresponding families is considered.) The results show that increasing the concentration of distamycin A reverses the A conformation (in 82% ethanol) to the B conformation due to its strong binding and stabilization of the latter. In accordance with previous data for pure aqueous solutions, a site size of 3.5 base pairs is obtained from the studies in water/ethanolic solutions. From the data on the B to A transition in the presence of distamycin A, we estimated the length of the cooperativity ν0 = 10 base pairs.The results demonstrate that the oligopeptide systems of distamycin, as well as those of netropsin, are effective stabilizers of the DNA B-conformation.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 61
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Tetrapeptides with proline in position 2, asparagine or leucine in position 3, and glycine in positions 1 and 4, with end groups free or blocked on the N-terminal side, were studied in their various ionic states in 2H2O and in Me2SO-d6 by 1H- and 13C-nmr. In order to clarify or refine some details, successive substitutions of the residues in these peptides with amino acids enriched to 85% in 13C, or to 85% 13C plus 97% 2H were carried out. The 1H and 13C chemical shifts as well as the 1H-1H, 13C-13C, and 13C-1H coupling constants and the signal intensities show strong similarity of behavior between the tetrapeptides of asparagine and leucine. The main conformational characteristics are (1) the almost total stabilization of the trans conformer in the type I β-turn structure when the peptide is in the zwitterion state dissolved in Me2SO. This is deduced from the 3JC3αH-N3H and the 3JC2′-H3α coupling constants, which both furnish a dihedral angle of φ3 = -90°, and from the positive value of the temperature coefficient of the glycine-4 amide protons, which suggests a type 4 → 1 hydrogen bond; (2) the evolution of cis and trans isomer fractions which change with the ionic state of the peptides in Me2SO, whereas they remain constant in aqueous solution; and (3) the conformation of the pyrrolidine ring as it follows the variations in cis:trans isomer populations together with the side-chain rotamer fractions of the residue in position 3. In the β-turn conformation the isomer cis is less abundant and the pyrrolidine ring is more flexible; this explains the perfect accommodation of the proline residue in position 2 of a bend. The interdependence of these phenomena where interactive forces play a predominant role underlines the importance of cooperative effects in the molecule. The results also suggest that the cis isomer of proline can adapt itself just as well as the trans isomer to position 2 of a type I β-turn.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 62
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An algorithm is presented for the Monte Carlo simulation of the decay of fluorescence polarization from segmentally flexible molecules. Based on the random walk model of Brownian motion, the treatment explicitly follows the stochastic changes in the diffusion coefficients as the molecule bends. It includes the effects of a linear restoring force opposing the bending and the effects of hydrodynamic coupling between the translational, rotational, and bending motions. One application is presented: the simulation of anisotropy decay curves for hinged rods. A variety of decay curves are obtained, including single- and multiexponential behavior, and the following conclusions are reached: (1) increasing the flexibility is usually, but not always, accompanied by a more rapid rate of depolarization; (2) reducing the size of the fluorescent subunit will usually, but not always, increase the rate of depolarization; and (3) the complex interplay between the effects of molecular shape, relative sizes of the subunits, restoring force, and orientation of the transition dipoles renders it unlikely that any simple method can be used to interpret anisotrophy data without simulation. In particular, it is not possible to determine the extent of bending by fitting the data with the two-exponential approximation used by some investigators in the past.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 63
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 977-990 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: 13C-nmr spectra of red seaweed galactans, belonging to the agar and carrageenan groups or having the “intermediate” type of structure, were interpreted on the basis of 13C-nmr spectra of model compounds. Signal assignments have been made for most of the known extreme structures of such galactans. 13C-nmr spectroscopy was shown to be a rapid and convenient method of structural analysis, which permits one to determine the type of galactan structure, the absolute configurations of its constituents (galactose and 3,6-anhydrogalactose), and the positions of the sulfate and O-methyl groups in a polysaccharide molecule.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 64
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 931-944 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The dielectric response of human umbilical cord hyaluronic acid in various environments has been studied at microwave frquencies using a resonant microwave cavity as a probe. Both the real and imaginary parts of complex dielectric constant and the loss tangent for hyaluronate solutions are obtained by utilizing equations for perturbation of a resonant cavity. Dielectric changes at room temperature have been observed in aqueous solutions of hyaluronic acid as a function of concentration ranging from 0 to 350 mg/ml. The data indicate the existence of ordered phases in hyaluronate solutions at selective concentrations, that is, exhibiting lyotropic-type transitions. Hyaluronate solutions at 1.5 and 3 mg/ml concentrations have been studied at various pH in the range of 6-8 and at constant ionic strength 0.1. A temperature-dependent transition in hyaluronate solution of 120 mg/ml concentration has been observed at physiological temperature. It is shown that this temperature-dependent behavior can be related to the orientational polarizability term in the Debye theory of polar molecules in liquids.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 65
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 945-964 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In 1974, Zimm described a theory which predicts that the sedimentation coefficient of high-molecular-weight DNA will decrease as the rotor speed of measurement increases. In 1979, this theory was revised, and the new formula predicts speed-dependence effects that are substantially smaller than the predictions of the original version. This report describes the results of subjecting both the original and the revised versions of the theory to quantitative tests using a well-defined sucrose-gradient system and a DNA of known molecular weight (T4c DNA). T4c bacteriophage is a mutant, whose DNA contains the unmodified base cytosine, instead of the glucosylated hydroxymethylcytosine characteristic of the T-even bacteriophages, and has a molecular weight of 115 ± 3 × 106. The DNA of the wild-type phage (T4D+) was also used in some experiments.In addition to the quantitative tests, the experiments test for an effect first observed by Rubenstein and Leighton, which showed that the sedimentation coefficient measured for T2 DNA depended on the composition of the centrifuge tube used for the measurement (tube composition effect). It can be inferred from this observation that an interaction occurs between particle and tube wall during sedimentation, and this leads to a reduction in sedimentation velocity independent of the reduction in S described by Zimm's theory.The results show that in the range of 25,000-50,000 rpm, the original but theoretically incorrect form of the theory quite accurately describes the sedimentation behavior of both T4c and T4D+ DNA, although T4D+ was a special case in some respects. The revised (corrected) form of the theory predicts much less of a speed-dependence effect than that actually observed. The discrepancy between corrected theory and observation suggests that other factors (perhaps arising from the use of the swinging bucket rotor geometry) are causing the additional observed reduction in S20,w. However, the experiments show that the tube composition effect does not seem to be one of these.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 66
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1299-1309 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The fixation of cis (NH3)2Cl2Pt(II) to poly(I)·poly(C) leads to the formation of two complexed species. One involves coordination to a single base (accounting for about 70% of the total platinum bound over the rb range 0.07-0.25) and the other to two bases which are not adjacent to each other but may be on the same strand and separated by a loop. Reaction of the platinum compound with poly(I) gives in addition to the above two species a minor one (about 15%, independent of rb over the range 0.05-0.30) in which the platinum is bound to two adjacent bases. The availability of such coordination reduces the dominance of the 1:1 species, which, however, remains the major one (ca. 55%).
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 67
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1329-1344 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The complex of CH3Hg(II) with the accessible cysteines of glyceraldehyde-3-phosphate dehydrogenase (GAPD, EC 1.2.1.12) from rabbit muscle has been studied by phosphorescence and optically detected magnetic resonance (ODMR) spectroscopy. The wavelength dependence of the phosphorescence decay kinetics has also been measured. Comparison of CH3Hg(II)-GAPD with GAPD by these methods shows that a specific optically resolved tryptophan site of GAPD is perturbed by the interaction with a nearby mercury atom. The perturbation on the luminescence and ODMR properties is typical of an external heavy-atom effect. Based on the x-ray diffraction structure of the lobster enzyme, it is proposed that the heavy-atom effect results from the interaction of tryptophan-310 with CH3Hg(II) bound to cysteine-281 in the rabbit muscle enzyme.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 68
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1415-1434 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The energy of interaction of a spermine molecule with the A- and B-forms of DNA has been calculated, assuming that the molecule of spermine is fixed in the narrow groove of the DNA helix with the formation of hydrogen bonds between the amino groups of spermine and the phosphate groups of DNA. The atom-atom potentials method was used. Optimal structures for the A-DNA-spermine and B-DNA-spermine complexes are suggested. It is shown that, in agreement with the experimental data, the interaction of the spermine molecule with the A-DNA is energetically more favorable than that with the B-DNA. Two main factors are responsible for this: (1) the distance between neighboring phosphates of the chain in A-DNA (which is about 1 Å less than that in B-DNA) corresponds better to the distance between the amino groups of the propyl part of spermine; and (2) the orientation of phosphate groups in A-DNA inside the groove is preferable for complex formation with spermine to the outside groove arrangement of the phosphates in B-DNA. These conclusions are further confirmed by the calculations for DNA-propane diamine complexes.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 69
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1517-1534 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The crystal structure of a synthetic analog of valinomycin, cyclo[-(D-Ile-Lac-Ile-D-Hyi)3-] (C60H102N6O18), has been determined by x-ray diffraction procedures. The crystals are orthorhombic, space group P212121, with cell parameters a = 11.516, b = 15.705, c = 39.310 Å, and Z = 4. The atomic coordinates for the C, N, O atoms were refined in the anisotropic thermal motion approximation and for the H atoms in the isotropic approximation. Values of standard (R) and weighted (Rw) reliability factors after refinement are 0.073 and 0.056, respectively. The structure is completely asymmetric. The cyclic molecular backbone is stabilized by six intramolecular hydrogen bonds N—H…O=C, five bonds being of the 4→1 type and one being of the 5→1 type. The side chains are located on the molecular periphery. The conformational state of isoleucinomycin in the crystal is intermediate between the corresponding crystalline states of valinomycin and meso-valinomycin. The observed conformation suggests that complexation could proceed via entry of the ion at the face possessing the L-Lac residues, the less crowded face.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 70
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1555-1566 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Possible conformations of lacto-N-tetraose, lacto-N-neotetraose, related disaccharides, and other milk oligosaccharides have been studied by an energy-minimization procedure using empirical potential functions. Lacto-N-tetraose favors a “curved” conformation, while lacto-N-neotetraose favors an approximately “straight” conformation. These two conformations differ mainly in the position of the terminal galactose residue with respect to the rest of the molecule. This difference explains the greater strength of lacto-N-neotetraose compared with lacto-N-tetraose in its ability to inhibit the cross-reaction of blood group P1 fractions with Type XIV pneumococcal antipolysaccharide. Although the favored conformation of lacto-N-tetraose (inactive) agrees with the model proposed by the earlier workers, that for lacto-N-neotetraose (active) differs. The favored conformations for the disaccharides galactose-β(1-4)-N-acetylglucosamine, galactose-β(1-3)-N-acetylglucosamine, and lactose are similar in overall shape, differing only in the nature and orientation of the side groups. This explains their nearly equal inhibitory activity. These theoretical models also explain the increased activity of lacto-N-fucopentaose I over that of lacto-N-tetraose and the relative activities of the substituted lactoses. The present studies suggest that it is the overall shape of the molecule which is important for activity, rather than the terminal β(1-4)-linked galactose residue alone.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 71
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1571-1585 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: 13C spin-lattice relaxation times of poly(L-lysine) have been obtained at 67.9 MHz in aqueous solution and in a mixed solvent (40% methanol/60% water). A concomitant determination of the conformation by CD permits the correlation of conformation and rotational diffusion of the polymer. The dependence on pH of the spin-lattice relaxation times of the 13Cα and the side-chain carbon resonances reflects the diffusional motion in the random-coil conformation, in the helix-coil transition, and in the conformation of the α-helix. In the mixed solvent the reorientational correlation time of the Cα-Hα vector increases from τ = 0.37 nsec (random coil) to τ = 12.0 nsec (α-helix). In aqueous solution the correlation time of this vector increases from τ = 0.33 nsec (random coil) to τ ≫ 11 nsec. The reorientation rates of the side-chain methylene groups in the two solvents are markedly different. The reorientation of all methylene groups is reduced in the mixed solvent.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 72
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The solid-state conformation of copolymers of β-benzyl-L-aspartate [L-Asp(OBzl)] with L-leucine (L-Leu), L-alanine (L-Ala), L-valine (L-Val), γ-benzyl-L-glutamate [L-Glu(OBzl)], or ∊-carbobenzoxy-L-lysine (Cbz-L-Lys) has been studied by ir spectroscopy and circular dichroism (CD). The ir spectra in the region of the amide I and II bands and in the region of 700-250 cm-1 have been determined. The results from the ir studies are in good agreement with data obtained by CD experiments. Incorporation of the amino acid residues mentioned above into poly[L-Asp(OBzl)] induces a change from the left-handed into the right-handed α-helix. This conformational change for the poly[L-Asp(OBzl)] copolymers was observed in the following composition ranges: L-Leu, 0-15 mol %; L-Ala, 0-32 mol %; L-Val, 0-8 mol %; L-Glu(OBzl), 3-10 mol %; and Cbz-L-Lys, 0-9 mol %.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 73
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1667-1673 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Dry purified ligamentum nuchae elastin has been investigated for physical aging. The samples were quenched from a temperature (197°C) close to the softening point to a number of measuring temperatures ranging from -20 to +180°C. At each temperature, the small-strain torsional creep properties were determined at a number of elapsed intervals after the quench. Aging effects were found over the whole temperature range, and the creep and aging behavior of elastin turned out to be very similar to that of synthetic polymers.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 74
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 75
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1705-1713 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Covalently closed circular DNA can exist in different configurations known as circular, toroidal, and interwound. Changes among these forms can be made in several ways, including the insertion of dye molecules between adjacent base pairs, which tends to untwist the double-helical structure. The aim of this paper is to discuss these configurations, and the changes among them, in the context of classical elastomechanics. The concepts of twisting, linkage and writhing are explained. Simple experiments on a twisted linear-elastic rod are described, and it is shown that although the circular and interwound forms may be modeled in this way, the toroidal form does not occur, being mechanically unstable. Theoretical energy calculations by Levitt on bent and twisted DNA show that DNA exhibits a particular kind of nonlinear elasticity in which there is an unusual coupling between bending and twisting. The aim of the paper is to show qualitatively that this special kind of elasticity can stabilize the toroidal form of closed circular DNA.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 76
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1357-1374 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Light-scattering, viscosity, and sedimentation experiments on aqueous solutions of k-carrageenan show that this sulfated polygalactose is an expanded flexible random coil. This expansion is due to long-range interactions that are predominantly electrostatic. Extrapolation of viscosity data to infinite ionic strength provided values for the intrinsic viscosity which were subjected to the Stockmayer-Fixman analysis, giving a value for the Mark-Houwink coefficient under theta-conditions, Kθ, of 0.27. The characteristic ratio, C∞, under these conditions is 7.8, and the conformation factor σ is 2. In a solution of 0.118 ionic strength, where a Mark-Houwink exponent aη of 0.86 is found, the radii of gyration calculated from viscosity data are lower than those found from the angular dependence of scattered light. On the other hand, the radius of gyration found from the sedimentation rate agrees well with the light-scattering radius. The relations between molecular parameters are corrected for the poly-dispersity of the sample.
    Zusätzliches Material: 7 Ill.
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  • 77
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1407-1414 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 78
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980) 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 79
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1475-1489 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An approximate analytic expression for the translational friction coefficient of a toroid modeled as a continuous shell of frictional elements is derived using the Kirkwood approximation. The accuracy of this expression was determined by comparing the friction coefficients predicted by it to those predicted by extrapolated shell-model calculations using the modified Oseen tensor. To show that these calculations do indeed yield the correct friction coefficients, actual translational friction coefficients were determined by observing settling rates of macroscopic model rings or toroids in a high-viscosity silicone fluid. Our conclusion is that the approximate expression yields friction coefficients that are about 1.5-3% low for finite rings. For thin rings, a comparison is also made with the exact result of Yamakawa and Yamaki [J. Chem. Phys. 57, 1572 (1972); 58, 2049 (1973)] for the translational friction of plane polygonal rings. This comparison shows that the approximate expression yields results which are low by 2-3% unless the rings are extremely thin, in which case the error is larger. In the limit of an infinitely thin ring the approximate expression reduces to the Kirkwood result [J. Polym. Sci. 12, 1 (1954)], which is low by 8.3%. We discuss briefly how this work may be useful in determining the structure of DNA compacted by various solvent-electrolyte systems and polyamines.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 80
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1451-1474 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Internal Brownian motions of clean φ29 and λ-DNAs have been studied using photon-correlation techniques at both visible (λ0 = 632.8 nm) and uv (λ0 = 363.8 nm) wavelengths. The present dynamic light scattering data, which extend to K2 = 19 × 1010 cm-2, can in every case be satisfactorily simulated by a Rouse-Zimm model polymer with an appropriate choice of the three model parameters. The effects of pH, salt concentration, single-strand breaks, and molecular weight on those model parameters have also been investigated. Intact clean DNAs exhibit surprisingly little variation with pH from 7.85 to 10.25, with salt concentration from 0.01 NaCl to 5.4M NH4Cl, or with molecular weight or GC content. The single-strand breaks have no effect at pH 9.46, but produce dramatic changes in the model parameters at pH 10.0 and 10.25, indicating the introduction of titratable joints at those pHs. The failure of either single-strand breaks or a large change in GC content to alter the model parameters in the neutral pH range is a strong indication that local denaturation is not required for those flexions and torsions that dominate the relaxation of fluctuations in the scattered light. The Langevin relaxation time for the slowest internal mode of a particular Rouse-Zimm model derived from the dynamic light scattering data is compared with pertinent literature data extrapolated to the same molecular weight. The present algorithm for determining model parameters from the light-scattering Dapp vs K2 curve actually yields a Langevin time in fairly good agreement with the literature value. For unknown reasons the light-scattering D0 values generally exceed those obtained from the molecular weight and sedimentation coefficient by about 20%.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 81
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 1507-1515 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Raman spectra of polyribouridylic acid excited in the uv region, from 363 to 290 nm, are reported. The conformational changes of the polymer from random coil to ordered structure with stacked bases at high and low temperature, respectively, are reflected by important changes in the Raman line intensities; this Raman hypochromism is itself a function of the excitation wavelength - its profile has been determined and shows negative values in the region of 290 nm (near resonance), i.e., hypochromism becomes hyperchromism. Thus the knowledge of the hypochromism excitation profile is important in following order-disorder transition of a polymer using resonance Raman spectroscopy. Theoretical attempts are proposed for explanation, involving not only the relative variations of the molar extinction coefficient on the order-disorder transition of the polymer, but also the damping factors of the vibronic levels. The theoretical curve is found to fit adequately the experimental data over the excitation range, using only the frequency of the O-O transition of uracil and a vibronic linewidth of 2200 cm-1.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 82
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 2177-2190 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The preferential interaction of sodium poly(α-L-glutamate) and poly(α-L-glutamic acid) with the solvent components in water/2-chloroethanol mixtures has been determined using density-increment measurements. The degree of preferential interaction was deduced from the density increments at constant molality of 2-chloroethanol and at constant chemical potential of 2-chloroethanol. Sodium poly(α-L-glutamate) and poly(α-L-glutamic acid) are both preferentially hydrated in the whole range of solvent composition. A dehydration process occurs during the 2-chloroethanol-induced coil-to-helix transition of sodium poly(α-L-glutamate). This dehydration process was attributed to the release of some moles of water from the neighborhood of the peptide bond during the nucleation of the helix. After the conformational transition, sodium poly(α-L-glutamate) is solvated by one 2-chloroethanol molecule. The location of water and 2-chloroethanol molecules in the different parts of the residue (more polar and less polar portions) is also discussed.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 83
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 2223-2245 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Complex formation between tryptamine and mononucleotides and dinucleoside phosphates containing adenine and/or cytosine has been studied at five pD's ranging from 1.1 to 7.4 by proton magnetic resonance spectroscopy. Chemical shifts of base ring protons and the ribose anomeric proton in the nucleotides and indole ring protons in tryptamine were monitored and their changes with pD and intermolecular interactions interpreted qualitatively. Stacked complexes were found to exist at all pD's in the range studied. Complex geometries differ depending on pD. An electrostatic interaction between the tryptamine amino group and the nucleotide phosphate group contributes to complex formation above pD 4 but is not strong enough to shift the dinucleoside phosphate equilibrium towards the unstacked conformer.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 84
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Empirical conformational energy calculations have been carried out for N-methyl derivatives of alanine and phenylalanine dipeptide models and N-methyl-substituted active analogs of three biologically active peptides, namely thyrotropin-releasing hormone (TRH), enkephalin (ENK), and luteinizing hormone-releasing hormone (LHRH). The isoenergetic contour maps and the local dipeptide minima obtained, when the peptide bond (ω) preceding the N-methylated residue is in the trans configuration show that (1) N-methylation constricts the conformational freedom of both the ith and (i + 1)th residues; (2), the lowest energy position for both residues occurs around φ = -135° ± 5° and ψ = 75° ± 5°, and (3) the αL conformational state is the second lowest energy state for the (i + 1)th residue, whereas for the ith residue the C5 (extended) conformation is second lowest in energy. When the peptide bond (ωi) is in the cis configuration the ith residue is energetically forbidden in the range φ = 0° to 180° and ψ = -180° to +180°. Conformations of low energy for ωi = 0° are found to be similar to those obtained for the trans peptide bond. In all the model systems (irrespective of cis or trans), the αR conformational state is energetically very high. Significant deviations from planarity are found for the peptide bond when the amide hydrogen is replaced by a methyl group. Two low-energy conformers are found for [(N-Me)His2]TRH. These conformers differ only in the φ and ψ values at the (N-Me)His2 residue. Among the different low-energy conformers found for each of the ENK analogs [D-Ala2,(N-Me)Phe4, Met5]ENK amide and [D-Ala2,(N-Me)Met5]ENK amide, one low-energy conformer was found to be common for both analogs with respect to the side-chain orientations. The stability of the low-energy structures is discussed in the light of the activity of other analogs. Two low-energy conformers were found for [(N-Me)Leu7]LHRH. These conformations differ in the types of bend around the positions 6 and 7 of LHRH. One bend type is eliminated when the active analog [D-Ala6,(M-Me)Leu7]LHRH is considered.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 85
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Based on steric and electrostatic considerations, the prerequisites for binding to DNA via the intercalation mechanism are proposed. Steric contour energy curves are presented to demonstrate the region inaccessible to an intercalant. They are calculated with a 6-n (n = 14) potential. This method is a soft potential analog of an excluded-volume approach. Electrostatic contours on the steric surface illustrate the relatively positive and negative regions of the binding site. The principal intercalation sites, predicted to fit into B-DNA via a tetramer-duplex unit, and the unconstrained dimer-duplex units, obtained in crystal structures, are examined. These contours illustrate the requirements of size, conformation, and net atomic charges necessary for intercalation and optimum binding. Based on the limited space available for intercalation by the presence of the backbone and the maximum base-pair separation of 8.25 Å, an Essential Metabolite Exclusion Hypothesis is presented.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 86
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A study of the near-uv CD spectrum of lysozyme was carried out in the presence and absence of the inhibitor tri-N-acetylglucosamine, and theoretical chiroptical calculations based on the tetragonal crystal structure of the enzyme and the enzyme-inhibitor complex were performed. The results of these calculations indicate that the near-uv CD spectrum of lysozyme can be adequately explained in terms of negative rotatory strengths arising from the tryptophan 1La (293-300 nm) and the disulfide n-σ* bands (250 rm), and positive rotatory strength contributions from the tryptophan 1Lb bands (291 nm) and the tyrosine 1Lb bands (275 nm). Contributions to the rotatory strength of each band were approximated in terms of specific interactions between chromophores. It was found that the rotatory strength of most of the near-uv transitions arises primarily from coupling interactions involving other side-chain chromophores and amide groups which are in close proximity. Changes which are observed in the lysozyme CD spectrum on binding of tri-N-acetylglucosamine may be explained in terms of changes in the rotatory strength which result from interactions of the 1La transitions of the active-site tryptophans with the acetamide groups of the inhibitor. The reasonable agreement which is found between the experimental and calculated rotatory strengths implies that the crystal conformation of lysozyme must resemble the solution conformation.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 87
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The synthesis of the following oligo- and co-oligopeptides by the liquid-phase method is described: (L-Met)15 (I), [L-Glu(OBzl)]20 (II), (L-Val)8-Gly (IV), (L-Ile)8-Gly (V), (L-Ile)4-Gly-(L-Ile)4 (VI), (L-Ile)4-Pro-(L-Ile)4 (VII), (L-Met)5-L-Pro-(L-Met)5 (VIII), [L-Glu(OBzl)]7-L-Pro-[L-Glu(OBzl)]7 (IX). The oligomers are covalently bound to bifunctional polyethylene glycol (PEG) and monofunctional PEG-M of Mr 5 × 103-2 × 104. Analytical controls were carried out after each step of synthesis in order to ensure quantitative coupling yields. All products could be obtained in high purity as indicated by amino acid analysis, thin-layer chromatography and chiroptical methods. The solubility of the oligomers was strongly enhanced by the presence of the C-terminal PEG group, enabling conformational investigations in a variety of solvents. A significant relationship between conformation and physicochemical properties of the oligopeptides was observed. Oligomers with tendencies to adopt α-helical (I, II) or unordered structures (VI-IX) showed no pronounced change in solubility or coupling kinetics during chain elongation, whereas the onset of a β-structure (IV, V) was paralleled by a drastic decrease in solubility and reactivity of the terminal amino groups. Most notably, the insertion of a proline or glycine in the middle of a β-forming peptide chain (VI, VII) resulted in a considerable increase in solubility compared to the corresponding homo-oligomers. The impact of the conformational properties of a peptide chain on strategic considerations of peptide synthesis in solution is delineated.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 88
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The conformational analysis of the CD spectrum is reported for the synthetic and membrane-modifying nonadecapeptide analog of alamethicin N-t-Boc-(Aib-L-Ala)5-Gly-Ala-Aib-Pro-Ala-Aib-Aib-Glu(OBzl)- Gln-OMe. The CD data are evaluated according to three different methods and are discussed with respect to those obtained from natural alamethicin and suitable models such as N-t-Boc-(Aib-L-Ala)7-OPOE, fragments of the synthetic nonadecapeptide, and the hexadecapeptide N-t-Boc-(Aib-L-Ala)5-Pro-Ala-Aib-Aib-Glu(OBzl)-Gln-OMe. The synthetic nonadecapeptide with the longer helical region exhibits membrane activities comparable to those of alamethicin, whereas the hexadecapeptide with the shorter helix is inactive.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 89
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980) 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 90
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 231-240 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This paper deals with the light scattering from particles rotating in a flow with a transverse velocity gradient. It is theoretically substantiated and experimentally proved that the scattered light spectrum contains reliable information of the particle configuration and dimensions. The proposed technique may prove also very promising for the analysis of particle polydispersion.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 91
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The synthesis of poly(ε-L-lysine) is described. This is a poly(ε-amino acid) in which the ε-amino group of lysine is condensed with the α-carboxyl group to produce a chain backbone that is a variant of the usual one seen in proteins and the side chain is the α-amino group. Conformational studies of poly(ε-L-lysine) and its t-butyloxycarbonyl derivative suggest the likelihood of a chain order that is formally similar to the antiparallel pleated-sheet conformation of proteins.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 92
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We have studied the kinetics of oscillatory tensile forces in collagen membranes. These forces were generated by sinusoidal electric fields applied across the membrane. Both the magnitude and phase of the measured force changed with frequency over a three-decade range. The membrane-separated electrolyte baths had different ionic strength but identical non-isoelectric pH. Changes in intramembrane ionic strength due to the electric field were calculated over the same frequency range via an electrodiffusion model that was generalized to include convection and electrokinetic coupling. A comparison of the experimental and theoretical phases and amplitudes versus frequency suggests that electrodiffusion is the dominant rate-limiting process in this electromechanochemical transduction. These results are relevant to electrostatic interactions in connective tissues and to membrane-based filtration devices in which membrane permeability may be actively varied and controlled by an applied electric field.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 93
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 263-272 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Integral enthalpies of solution of several dipeptides and tripeptides in water at low concentrations have been determined at 25 and 35°C. These data have been used to derive the changes in heat capacity on dissolution at infinite dilution ΔCp0 at 30°C. Limiting partial molal heat capacities ΔCp20 have been determined by combining ΔCp0 with Cp2 (heat capacity of pure solid peptides). Using the data on ω-amino acids and these peptides, the partial molal heat capacity of a peptide group —CONH— was semiquantitatively estimated.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 273-284 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Integral enthalpies of solution at low concentrations of several amino acids and peptides in 2 and 6M urea solutions have been determined at 25 and 35°C. These data have been used to derive the enthalpies of transfer (at 25 and 35°C) and heat capacities of transfer (at 30°C) of these amino acids and peptides from water to aqueous urea solutions. Furthermore, the enthalpies of transfer and heat capacities of transfer per CH2 group and per peptide group —CONH— have also been estimated. These results show that while the enthalpies and heat capacities of transfer per CH2 group are positive and negative, respectively, the reverse is true for —CONH— group. The implications of these results in the mechanism of the denaturation of proteins by urea are discussed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 95
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The CD spectra of cUpUp, cCpCp, and cGpGp derived from DCC-catalyzed polymerization of the relevant protected ribonucleoside 3′-phosphates are described. Similar studies on Up, U 〉 p, and cUp, as well as cUpUpUp and cUpUpUpUp, are presented. The spectral properties of the cyclic oligomers are compared with those of the corresponding linear oligomers with terminal 3′-phosphates so as to demonstrate that disruption of normal right-handed base stacking is considerable in these RNA loops.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 96
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 297-309 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The polymerization of 1,2-anhydro-3,4,6-tri-O-benzyl-β-D-mannopyranose proceeds in the presence of Lewis acids, cationic coordination catalysts, and strong bases. Debenzylation of the products yields oligomeric saccharides or low polymers. Polymerization in toluene by means of potassium alkoxide complexed with crown ethers leads to essentially stereoregular (1 → 2)-α-D-mannopyranan. The original derivatives have been characterized by optical rotation, viscosity, molecular weight, gel permeation chromatography, and spectrometry. The free polysaccharides have been characterized by optical rotation, molecular weight, and 1H- and 13C-nmr spectrometry and compared to yeast mannan hydrolysate oligomers.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 97
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 311-324 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Molecular mechanics calculations have been used to determine the preferred physical association sites of the known alkylating agent dimethyl aziridinium ion (Az+) and a CH3+ prototype test probe with B-form, tetrameric DNA sequences. Electrostatic interactions are most important in determining these preferential physical association sites. In turn, the intermolecular energy minima depend on the charge distribution assigned to the DNA sequence. However, for three reported DNA charge distributions, only two distinct sets of energy minima were obtained for the CH3+-like ion interacting with (G-C)4, (A-T)4, and [(G-C)·(A-T)]2 deoxyribonucleic acids. These minima correspond to physical association geometries in which the CH3+-like ion is near known alkylation sites. The results of the Az+ … [(G-C)·(A-T)]2 interaction are virtually identical to those found for the CH3+-like ion. Aqueous solvation energetics have little effect on the physical association of Az+ with [(G-C)·(A-T)]2.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 98
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 325-340 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A series of molecular orbital calculations, using MINDO/3 and CNDO/2L methods, have been used to characterize the chemical reaction of protonated aziridine with DNA nucleophilic base sites. The N-7 atom of guanine is found to be the preferred alkylation site only when the O-6 atom of guanine is involved in base-pair hydrogen bonding. Otherwise O-6 is the predicted major site of alkylation. This indirectly suggests that protonated aziridine alkylation processes involve base-paired DNA structures, since N-7 guanine is the observed major site of alkylation. Alkylation of N-3 adenine is predicted to be more favorable than chemical attack of the N-7 adenine position. Both of these sites, however, are predicted to be less reactive than N-7 of guanine. These chemical reactivity studies resolve alkylation specifically not achieved in the DNA-alkylator physical association calculations reported in the preceding paper.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
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  • 99
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 341-352 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Infrared dichroic studies and deuterium exchange measurements of somatostatin and some of its analogs incorporated in uniaxially oriented polyoxyethylene are described. Band positions and dichroic ratios in the N-H stretching and amide I and II regions are similar to those of flexible and nonordered peptides like valinomycin and poly[Glu(ONa)]. This information, together with fast deuterium exchange rates, suggests that somatostatin exists in a flexible nonordered conformation in polyoxyethylene. One analog, di-S3,14-acetamidomethyl dihydrosomatostatin, was found to exist in both nonordered and β-like conformations.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 100
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 395-418 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Monte Carlo simulation of the structure of the 16 ordered and disordered waters in the unit cell of crystals of the cyclic peptide cyclo(-L-Ala-L-Pro-D-Phe)2 is reported. The water structure has been characterized in terms of the statistically averaged positions of the individual molecules, their root-mean-square movements about these positions, the probability of finding a water in a given spatial position in the crystal (probability maps), and examination of individual configurations of the system. In this way a picture is obtained of the water structure, including water orientations (hydrogen positions), the hydrogen-bonding network, and fluctuations in these structural features, to a degree hitherto unavailable either from experimental or theoretical studies. In addition, the variation in water structure in various peptide environments was studied and correlated with the energetics of the individual water molecules. Variations in the crystalline environment of different water molecules lead to energy differences of as much as 4-5 kcal/mol in their average energies. Similarly, differences are observed in the water-peptide and water-water components of the energy. Two different water potentials were tested. The results were compared with experimental data in terms of mean positions, root-mean-square movements, and the Fourier transform of the simulated water structure. The agreement factor (R factor) calculated from the theoretical water probability distribution was 18.8% compared to the x-ray value of 14.5%, and the value of 28% when the water is omitted.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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