Mon, April 18, 2022 • 5:00pm – 6:00pm (1h) • Olin 149
“Chemistry in silico: Modeling Complex Bio-organic Synthesis Using Computational Chemistry“
Student presentations by Tonny Aton, Zach DiNardo, Lauren Way, Annabella Strathman, Anna Zheng and Molly Kammann.
What do we do when we can’t solve a chemical problem experimentally? Dr. Ken Houk turns to computational chemistry to predict or describe systems that cannot be explored in a traditional laboratory. Dr. Houk collaborates with a wide range of experimentalists interested in organic, atmospheric, and materials chemistry. In this talk, we will introduce computational chemistry methods and how they are applied to two complex problems in bio-organic synthesis. First, we will discuss how Dr. Houk used Density Functional Theory (DFT) and solvation methods to propose a theoretical enzyme (theozyme) that catalyzes the formation of Lycojaponicumin A. Next, we will explore how Dr. Houk used Molecular Dynamics to elucidate an unusual mechanism involved in the synthesis of Delitschiapyrone A that proceeds through an ambimodal transition state.
Computational organic – Ken Houk (Daniela Kohen and Dave Alberg)