Evolutionary molecular structure determination using Grid-enabled data mining

摘要

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.