We present a method for attributing a measure of reliability to a residue pair in an optimal alignment of two protein sequences. Validation based on a database of structurally correct alignments [Pascarella and Argos ...
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We present a method for attributing a measure of reliability to a residue pair in an optimal alignment of two protein sequences. Validation based on a database of structurally correct alignments [Pascarella and Argos (1992) Protein Engng, 5, 121-137] shows that correctly aligned parts of a sequence alignment systematically receive high scores in this measure, The higher the sequence similarity between two sequences, the larger is the fraction found of the correct parts of the alignment, We used these observations to design a program that draws a reliability curve along an optimal alignment reflecting the chances for each residue pair to be aligned correctly.
A collocated discretization of the 3D steady incompressible Navier-Stokes equations based on a flux-difference-splitting formulation is presented. The discretization employs primitive variables of Cartesian velocity c...
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A collocated discretization of the 3D steady incompressible Navier-Stokes equations based on a flux-difference-splitting formulation is presented. The discretization employs primitive variables of Cartesian velocity components and pressure. The splitting used here is a polynomial splitting introduced by Dick and Linden of Roe type. Second-order accuracy is obtained with the defect correction approach in which the state vector is interpolated with van Leer's K-scheme. The underlying solution technique to solve the discretized equations is a parallel multiblock multigrid method. Several 2D and 3D test problems such as driven cavity and channel flows are solved.
With the rapidly increasing amount of molecular biological data available, the computer-based analysis of molecular interactions becomes more and more feasible. Methods for computer-aided molecular docking have to inc...
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With the rapidly increasing amount of molecular biological data available, the computer-based analysis of molecular interactions becomes more and more feasible. Methods for computer-aided molecular docking have to include a reasonably accurate model of energy and must be able to deal with the combinatorial complexity incurred by the molecular flexibility of the docking partners. In both respects, recent years have seen substantial progress.
In this paper the numerical and parallel efficiency of the adaptive parallel strategy employed in a multigrid-solver package LiSS, developed in GMD-scai, are discussed. Two main aspects in these issues are adaptive cr...
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The solution of coupled problems is one of the grand challenges in scientificcomputing. Many problems can only be solved partially. Not all dependencies can be taken into account, e.g. only subproblems can be solved ...
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In the last few years lots of industrial simulation applications were ported onto parallel systems to gain more computational power. Besides other parallelisation techniques message-passing seems to be the most powerf...
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In the last few years lots of industrial simulation applications were ported onto parallel systems to gain more computational power. Besides other parallelisation techniques message-passing seems to be the most powerful and accepted one. Since MPI is the upcoming standard definition for message-passing libraries, portability and adaptation among different hardware- and software-environments becomes more and more realistic. However some problems are still unsolved, if two or more independent parallel MPI-applications are coupled and work together. This article shows some of the problems which might arise in coupling independent parallel codes: e.g. management of separate address spaces, definition of dedicated neighborhoods, integration of dynamic process sets and synchronisation events.
HPC++ is a object-oriented programming environment dedicated to distributed memory parallel computers. It is based on a process model and integrates various parallel programming paradigms. Modularisation, interfaces a...
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ISBN:
(纸本)3540593934
HPC++ is a object-oriented programming environment dedicated to distributed memory parallel computers. It is based on a process model and integrates various parallel programming paradigms. Modularisation, interfaces and dynamic configuration are basic features. Parallel prototypes may be encapsulated in subnets. In the context of an existing commercial CASE tool HPC++ will be used as target language for the translation from graphical design method into code. Within one year, exploitation of HPC++ will be started offering an object-oriented library on top of standard parallel runtime systems.
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