Automated Exploration of Structures of Molecular Aggregates based on Novel Algorithms for Global Optimization

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Theoretical prediction of structures of molecular aggregates is very important, since properties as well as functions are governed by details of structures. It has been, however, believed to be almost impossible, because of very high degrees of freedom, very subtle intermolecular interactions, and tremendous amounts of computation time for automated exploration.In this study, a novel approach for automated exploration of structures of molecular aggregates has been proposed; this approach is based on the scaled hypersphere search method that was invented by the representative researcher of this project, and the new method introduces restricted searches maintaining chemical bonds within the molecules. This new approach has made it possible to explore structures of molecular aggregates automatically and very efficiently.