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TGSA: A molecular superposition program based on topo‐geometrical considerations

Journal of Computational Chemistry 2000年第2期22卷

作者： Xavier Gironés David Robert Ramon Carbó–Dorca Institute of Computational Chemistry University of Girona Catalonia 17071 Spain

In this article, a new molecular alignment procedure to provide general‐purpose, fast, automatic, and user‐intuitive three‐dimensional molecular alignments is presented. This procedure, called Topo‐Geometrical Superposition Approach (TGSA), is only based on comparisons of atom types and interatomic distances; hence, the procedure can handle large molecular sets within affordable computational costs. The method is able to accurately align 3D structures using the common molecular substructures, as inferred by the bonding pattern (atom correspondences), where present. The algorithm has been implemented into a program named TGSA99, and it has been tested over eight different molecular sets: flavilium salts, amino acids, indole derivatives, AZT, steroids, anilide derivatives, poly‐aromatic‐hydrocarbons, and inhibitors of thrombine. The TGSA algorithm performance is evaluated by means of computational time, number of superposed atoms, and index of fit between the compared structures. © 2000 John Wiley & Sons, Inc. J Comput Chem 22: 255–263, 2001

关键词： molecular superposition alignment topo‐geometrical approach TGSA computer program

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SIMPLE PUSH-OVER ANALYSIS OF ASYMMETRIC BUILDINGS

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Earthquake Engineering & Structural Dynamics 1998年第2期26卷

作者： VOJKO KILAR PETER FAJFAR Faculty of Civil and Geodetic Engineering Institute of Structural and Earthquake Engineering University of Ljubljana Jamova 2 1000 Ljubljana Slovenia

A simple method for the non-linear static analysis of complex building structures subjected to monotonically increasing horizontal loading (push-over analysis) is presented. The method is designed to be a part of new methodologies for the seismic design and evaluation of structures. It is based on the extension of a pseudo-three-dimensional mathematical model of a building structure into the non-linear range. The structure consists of planar macroelements. For each planar macroelement, a simple bilinear or multilinear base shear–top displacement relationship is assumed. By a step-by-step analysis an approximate relationship between the global base shear and top displacement is computed. During the analysis the development of plastic hinges throughout the building can be monitored. The method has been implemented into a prototype computer program. In the paper the mathematical model, the base shear–top displacement relationships for different types of macroelements, and the step-by-step computational procedure are described. The method has been applied for the analysis of a symmetric and an asymmetric variant of a seven-storey reinforced concrete frame–wall building, as well as for the analysis of a complex asymmetric 21-storey reinforced concrete wall building. The influence of torsion on structural behaviour is discussed. © 1997 by John Wiley & Sons, Ltd.

关键词： seismic analysis non-linear analysis push-over analysis building structures asymmetric structures computer program

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Some Demonstration programs for Use in Teaching Elementary Probability: Parts 1 and 2

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Journal of Statistics and Data Science Education 1994年第2期2卷

Graphical, computational, interactive, and simulation capabilities of computers can be successfully employed in the teaching of elementary probability, either as classroom demonstrations or as exploratory exercises in a computer laboratory. In this first paper of a contemplated series, two programs for EGA-equipped IBM-PC compatible machines are included with indications of their pedagogical uses. Concepts illustrated include the law of large numbers, the frequentist definition of a probability, the Poisson distribution and process, and intuitive approaches to independence and randomness. (Commands for rough equivalents to the programs using Minitab are shown in theAppendix.)

关键词： Law of large numbers Poisson process Simulation computer program Pedagogy

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