title: Computational prediction of small-molecule catalysts.
abstract: Most organic and organometallic catalysts have been discovered through serendipity or trial and error, rather than by rational design. Computational methods, however, are rapidly becoming a versatile tool for understanding and predicting the roles of such catalysts in asymmetric reactions. Such methods should now be regarded as a first line of attack in the design of catalysts.
authors.affiliation: University of California, Department of Chemistry and Biochemistry, 607 Charles E. Young Drive East, Los Angeles, California 90095, USA. houk@chem.ucla.edu
authors.forename: K N
authors.initials: KN
authors.lastname: Houk
authors.forename: Paul Ha-Yeon
authors.initials: PH
authors.lastname: Cheong
mesh_terms: D002384:Catalysis; D002621:Chemistry / Q000266:history / Q000379:methods*; D019295:Computational Biology / Q000266:history; D003198:Computer Simulation; D015195:Drug Design; D049673:History, 20th Century; D049674:History, 21st Century; D007700:Kinetics; D015394:Molecular Structure
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