Recent Publications
Merging the computational design of chimeric type I polyketide synthases with enzymatic pathways for chemical biosynthesis
Here, we introduce BioPKS pipeline, an automated retrobiosynthesis tool combining multifunctional type I polyketide synthases (PKSs) and monofunctional enzymes via two complementary tools: RetroTide and DORAnet.
Mechanistic kinetic Monte Carlo modeling of the synthesis of hyperbranched polyesters
In this work, we use density functional theory calculations together with kinetic Monte Carlo modeling to capture the full structural development during reversible polymerization, elucidate the complex interplay between step-growth and chain-growth polymerization reactions over the course of the reaction, and identify the influence of non-reactive, catalyst-binding complexes on the reaction kinetics.
Discovery of Hybrid Chemical Synthesis Pathways with DORAnet
We introduce DORAnet (Designing Optimal Reaction Avenues Network Enumeration Tool), an open-source computational framework that addresses key limitations in current computer-aided synthesis planning (CASP) tools. DORAnet integrates both chemocatalytic and enzymatic transformations, enabling the discovery of hybrid synthesis pathways.
(Picture taken by Professor Linda Broadbelt) 
