Abstract

Kendall Houk, a recently elected member of the National Academy of Sciences and the Winstein Chair in Organic Chemistry at the University of California, Los Angeles, uses computational and theoretical chemistry to illuminate the underlying rules of organic and synthetic chemistry. By understanding how basic chemical reactions work, Houk can design molecules and enzymes to catalyze increasingly complex reactions. In his Inaugural Article, Houk uses molecular dynamics techniques to study the intricate underpinnings of the Diels-Alder reaction, a classic organic chemistry phenomenon first described in the 1920s. Here, he describes how theoretical and computational chemistry, bolstered by major advances in computing power, could have a major impact on science in coming years. Kendall N. Houk. > PNAS:You helped create something of a recipe book for chemical reactions. How has that work influenced chemistry and science? > Houk:We studied many different classes of reactions and came up with various kinds of rules for understanding why things happen the way they do. These results have influenced how people interpret chemistry. One example is the discovery of what controls the stereoselectivity involved in electrocyclic …

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