The <i>a prior</i>i prediction of efficiency-enhancing enzyme mutation is significant for designing new biocatalysts to transform non-native enzymatic reactions. Molecular dynamics simulations have been extensively applied to predict the impact of mutations on enzyme catalysis, but how to virtually screen enzyme variants to optimize their catalytic competence towards non-native reactions still remains a big challenge in the community. In this talk, I will introduce our ongoing efforts to develop a computational enzyme screening tool, EnzyHTP. The tool allows automatic structure construction, mutation operation, computation, and analysis for enzymatic reactions. I will also talk about the application of EnzyHTP in identifying new enzyme variants for non-native substrate and co-factors.

EnzyHTP: A computational platform for automatic screening of enzyme variants

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.