C&EN talks with Rommie Amaro, computational chemist

Abstract

Determining the structures of enzymes and other biomolecules with X-ray crystallography has deepened biologists’ understanding of the inner workings of cells and led to the design of many important drugs. Increasingly, researchers are using computer modeling to attain a more realistic picture of the movement of these biomolecules in their natural environment. Rommie E. Amaro, a professor of chemistry and biochemistry at the University of California, San Diego (UCSD), uses computational techniques to predict how enzymes regularly shift their configurations, revealing potential vulnerable areas for drug targeting. C&EN talked with Amaro about how she’s using dynamic models of enzymes to develop a new class of cancer drugs, work that is being commercialized by Actavalon, a San Diego start-up Amaro cofounded. How did you get into working on computational drug design? I fell in love with physical chemistry as a chemical engineering undergraduate at the University of Illinois, Urbana-Champaign (UIUC). I