enzyme engineering

Computational methods for rational screening and engineering of enzyme properties

In this PhD thesis, th state of the art computational thechniques were applied to several current research toppics in biocatalysis such as substrate promiscuity, reaction promiscuity and high throughput mutant generation and screening. The studied subjects are of great interest to industrial biocatalysis nowadays and can find large application for rational redesign of inefficient biocatalysts and fast substrate engineering and screening. The overall work can be devided into three principal areas, i.e.

Automatic evolution of enzymes for biocatalysis design

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.

Automatic evolution of mutants by means of modeFRONTIER software

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”.