Titlebook: Optimization in Computational Chemistry and Molecular Biology; Local and Global App C. A. Floudas,P. M. Pardalos Book 2000 Springer Science

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Visualization of Chemical Databases Using the Singular Value Decomposition and Truncated-Newton Minyses and drug design applications. The compounds in the database are described as vectors in the high-dimensional space of chemical descriptors. The algorithm is based on the singular value decomposition (SVD) combined with a minimization procedure implemented with the efficient truncated-Newton pro

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Optimization of Carbon and Silicon Cluster Geometry for Tersoff Potential using Differential Evolutoration and localization of search, periodically uses topographical information on the objective function, in particular the ..-nearest neighbour graph. The algorithm is tested on hard practical problems from computational chemistry. These are the problems of semi-empirical many-body potential energ

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