Evolutionary molecular structure determination using Grid-enabled data mining

Authors:
M. L. Green;R. Miller
Affiliations:
Dept. of Comput. Sci. & Eng., State Univ. of New York, USA;Dept. of Comput. Sci. & Eng., State Univ. of New York, USA
Venue:
CCGRID '04 Proceedings of the 2004 IEEE International Symposium on Cluster Computing and the Grid
Year:
2004

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Cited 1

Grid-Enabled Virtual Organization Based Dynamic Firewall

GRID '04 Proceedings of the 5th IEEE/ACM International Workshop on Grid Computing

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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 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 is able to exploit computational cycles that would otherwise go unused.