Automatic evolution of mutants by means of modeFRONTIER software

Lorena Knapic, Valerio Ferrario, Paolo Braiuca, Marco Foscato, Cynthia Ebert, Lucia Gardossi (University of Trieste)

Semi-empirical calculation of wild type enzyme's active site and the tetrahedral intermediate correspondent to the energetically highest transition state of the reaction of interest. A computational infrastructure is used for integrating all the software employed for the different steps of the mutant design, modeling and scoring, within an optimization environment able to learn, generation after generation, the correlation between mutations and their efficiency, thus accelerating the evolution of the system. The framework relies on the software modeFRONTIER® that organizes a flexible and versatile work-flow. These feature makes the approach highly tunable and conversely distant from the concept of “black box”.  general scheme of an iterative workflow for mutant generation and evolution towards a desired property. The evolution proceeds untill the desired scoring is reached.