Evolutionary molecular structure determination using grid-enabled data mining

Authors:
Mark L. Green;Russ Miller
Affiliations:
Department of Computer Science and Engineering, Center for Computational Research, State University of New York, Buffalo, NY;Department of Computer Science and Engineering, Center for Computational Research, State University of New York, Buffalo, NY
Venue:
Parallel Computing - Special issue: High-performance parallel bio-computing
Year:
2004

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Abstract

A new computational framework is developed for the evolutionary determination of molecular crystal structures using the Shake-and-Bake methodology. Genetic algorithms are performed on the SnB results of known structures in order to optimize critical parameters of the SnB computer program. The determination of efficient SnB input parameters can significantly reduce the time required to solve unknown molecular structures. Further, the grid-enabled data mining approach that we introduce exploits computational cycles that would otherwise go unused.