Computational methods analysis

Saarilahti J and Rauhala E 1992 Interactive personal-computer data analysis of ion backscattering spectra A/uc/. Instrum. Methods B 64 734... 

Editor) 1997. Computational Methods for the Analysis of Molecular Diversity. Perspectives in Drug "Muery and Design Volumes 7/8. Dordrecht, Kluwer. 

Donea, J., 1992. Arbitrary Lagrangian-Eulerian finite element methods. In Belytschko, T. and Hughes, T. J. R. (eds), Computational Methods for Transient Analysis, Elsevier Science, Amsterdam. 

The most recent developments in computational stmctural analysis are almost all based on the direct stiffness matrix method. As a result, piping stress computer programs such as SIMPLEX, ADLPIPE, NUPIPE, PIPESD, and CAESAR, to name a few, use the stiffness method. 

M. Cohen and P.C. Jenning, Silent Boundary Methods for Transient Analysis, Computational Methods for Transient Analysis (edited by J.D. Achenbach), North-Holland, Amsterdam, 1983. 

With the development of accurate computational methods for generating 3D conformations of chemical structures, QSAR approaches that employ 3D descriptors have been developed to address the problems of 2D QSAR techniques, e.g., their inability to distinguish stereoisomers. The examples of 3D QSAR include molecular shape analysis (MSA) [34], distance geometry [35,36], and Voronoi techniques [37]. 

Chemoinformatics (or cheminformatics) deals with the storage, retrieval, and analysis of chemical and biological data. Specifically, it involves the development and application of software systems for the management of combinatorial chemical projects, rational design of chemical libraries, and analysis of the obtained chemical and biological data. The major research topics of chemoinformatics involve QSAR and diversity analysis. The researchers should address several important issues. First, chemical structures should be characterized by calculable molecular descriptors that provide quantitative representation of chemical structures. Second, special measures should be developed on the basis of these descriptors in order to quantify structural similarities between pairs of molecules. Finally, adequate computational methods should be established for the efficient sampling of the huge combinatorial structural space of chemical libraries. 

Avoiding structural failure can depend in part on the ability to predict performance of materials. When required designers have developed sophisticated computer methods for calculating stresses in complex structures using different materials. These computational methods have replaced the oversimplified models of materials behavior relied upon previously. The result is early comprehensive analysis of the effects of temperature, loading rate, environment, and material defects on structural reliability. This information is supported by stress-strain behavior data collected in actual materials evaluations. 

The computational methods have replaced the oversimplified models of material behavior formerly relied on. However, for new and very complex product structures that are being designed to significantly reduce the volume of materials used and in turn the product cost, computer analysis is conducted on prototypes already fabricated and undergoing testing. This computer approach can result in early and comprehensive analysis of the effects of conditions such as temperature, loading rate, environment, and material... 

Since the middle of the 1990s, another computation method, direct simulation Monte Carlo (DSMC), has been employed in analysis of ultra-thin film gas lubrication problems [13-15]. DSMC is a particle-based simulation scheme suitable to treat rarefied gas flow problems. It was introduced by Bird [16] in the 1970s. It has been proven that a DSMC solution is an equivalent solution of the Boltzmann equation, and the method has been effectively used to solve gas flow problems in aerospace engineering. However, a disadvantageous feature of DSMC is heavy time consumption in computing, compared with the approach by solving the slip-flow or F-K models. This limits its application to two- or three-dimensional gas flow problems in microscale. In the... 

Kublcek, M. Marek, I. Computational Methods in Bifurcation Theory and Dissipative Structures Springer Verlag New York, 1983. Rhelnboldt, W. C. Numerical Analysis of Parameterized Nonlinear Equations Wiley Interscience New York, 1986. 

Willett P. Computational methods for the analysis of molecular diversity. Perspectives in Drug Discovery and Design Vols 7/8. Dordrecht Kluwer, 1997. 

The analysis of the regioselective reactivity of olefins in identical topochemical environments by three computational methods concludes that both steric factors (cavity and potential energy) and electronic factors (perturbation energy from orbital interactions) play important cooperative roles in determining which C—C double bond in a molecule reacts first in [2-1-2] photodimerization. The steric factor is considered to be effective in the movement of olefins at an early stage of the reaction, whereas the electronic factors are effective in the adduction of olefins at a later stage of the reaction. 

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