Valerie Welborn – Computational Biophysics Candidate Seminar

Calculation of electric fields for better catalyst design

Chemical bonds are affected by electric fields, which are in turn sensitive to both short-and long-ranged molecular interactions. In this talk, I will show how we can therefore control chemical reactions by enabling a greater environmental organization of electric fields. More specifically, I will show that electric field calculations guided us to propose individual mutations for the de novo enzyme KE15 that contribute to the electrostatic stabilization of the transition state. Finally, I will illustrate the broader impact in catalysis of electric fields optimization by analyzing a supramolecular construct (M₄L₆) that promotes the difficult reductive elimination from gold complexes.