Research Overview
Our research focuses on addressing the grand challenges in computational studies of catalytic organic reactions. We utilize innovative computational approaches to study catalytic reaction mechanisms and catalyst effects on reactivity and selectivity. We aim to provide chemically meaningful insights into complex mechanistic scenarios in transition-metal-catalyzed and biocatalytic reactions. Our preivous research has led to new understanding of several important, but often overlooked effects in catalysis, including catalyst–substrate non-covalent interactions, catalyst flexibility, substrate ring strain, and solvent effects.
Research Areas
We are committed to addressing significant challenges in computational studies of organic reactions, emphasizing reactivity and selectivity in catalysis.
We leverage advanced computational tools to study mechanisms of transition metal-catalyzed reactions for C–H/C–C bond activation, alkene functionalization, and cross-coupling reactions. We elucidate the complex roles of ligands and directing groups by accessing non-covalent interactions, strain and flexibility effects.
Organic Reaction Mechanisms and Selectivity
Our research extends beyond static models by utilizing ab initio molecular dynamics (AIMD) simulations to capture the dynamic behavior of chemical systems in solution. We model explicit solvent effects on reaction mechanisms and stereoselectivity. We integrate mechanistic insights with data-driven approaches into hybrid workflows to enable rapid reactivity and selectivity prediction.
Biocatalysis and Enzyme Design
We utilize multiscale computational modeling to study biocatalytic reaction mechanisms and selectivity-determining steps. We reveal the roles of beneficial mutations in engineered enzymes leading to enhanced catalyst performance. We leverage DFT-transition state calculations and classical MD simulations to facilitate de novo enzyme design for stereoselective biocatalytic reactions.