Computational prediction of small-molecule catalysts

摘要

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. Just 40 years ago, computational methods for simulating chemical reactions used in synthesis did not exist. Since then, the discovery of several computational principles and algorithms - together with the development of fast computers - has resulted in enormous leaps in the accuracy and speed of computational methods, and it is now feasible to model many synthetic reactions in this way.