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Science 27 August 1999:
Vol. 285. no. 5432, pp. 1368 - 1372
DOI: 10.1126/science.285.5432.1368
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Review

Global Optimization of Clusters, Crystals, and Biomolecules

David J. Wales, 1* Harold A. Scheraga 2

Finding the optimal solution to a complex optimization problem is of great importance in many fields, ranging from protein structure prediction to the design of microprocessor circuitry. Some recent progress in finding the global minima of potential energy functions is described, focusing on applications of the simple "basin-hopping" approach to atomic and molecular clusters and more complicated hypersurface deformation techniques for crystals and biomolecules. These methods have produced promising results and should enable larger and more complex systems to be treated in the future.

1 University Chemical Laboratories, Lensfield Road, Cambridge, CB2 1EW, UK.
2 Baker Laboratory of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, USA.
*   To whom correspondence should be addressed. E-mail: dw34{at}cus.cam.ac.uk

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