MAT Program Fall 2011 Seminar Series
Computational Chemistry to Understand, Discover and Design
Dept. of Chemistry, UCLA
Chemists have long imagined the possibility of rationally designing novel reactions, materials,
catalysts and even proteins. This is made possible with the development of state-of-the-art
computational methods that have reached a remarkable level of accuracy and predictive power.
Density functional theory enables the rapid and reliable computation of reaction mechanisms and
energetics for systems up to hundreds of atoms with chemical accuracy. This lecture will describe how
computational methods have been used to understand the product distribution of an important
chemical reaction, to discover a novel cascade mechanism, and to design a new enzyme to catalyze a
chemical reaction not known in nature. The enzyme design involved the inside-out approach to
enzyme design, a collaborative effort between researchers at UCLA and University of Washington. In
this work, active enzyme catalysts for the Baylis-Hillman reaction have been produced on guidance
from quantum mechanics and molecular dynamics simulations.
Wednesday, 28 December 2011, 13.40