Computational design of industrially relevant enzymes

Life relies on enzymes, which are involved in speeding up all chemical reactions that occur in our body within a biologically compatible timeframe. Enzymes also present beneficial properties such as high specificity and selectivity and the ability to function under very mild biological conditions. These advantageous characteristics have awakened the interest among scientists to create enzymes for industrial purposes. Many different experimental and computational approaches have been developed along the years, but so far none of them is able to design efficient tailor-made enzymes at a reduced economic cost. This chapter describes the high complexity of enzymatic catalysis and provides an overview of the computational strategies that have been developed for capturing the key enzymatic features for enhanced properties. Some examples of recently developed computational pipelines for understanding and designing enhanced enzymatic function from our lab are finally presented.