Application of computational modeling in biocatalysis and enzyme design
The incorporation of structural modeling into typical biocatalysis workflows has proven to be crucial to understand enzyme specificity and promiscuity. The next logical step is to use computational modeling to predict enzyme variants that will improve conversion or selectivity, thus reducing the time and screening complexity of traditional directed evolution campaigns. Here, we summarize various examples where computational modeling has been used to explain and predict enzyme activity, as well as to guide the design of improved variants that are relevant from a process perspective. Different enzymes classes will be presented.