Accelerated molecular dynamics simulation, functional sequence space clustering and experimentally guided machine learning as an integrated tool for the customization of enzyme performance for defined industrial applications

Enzymes play an important role in a wide range of industries, such as food and feed, agriculture, personal care, textiles, laundry detergents, fine chemicals and pharmaceuticals. Some examples where enzymes are crucial include cheese manufacture, beer and wine making, baking bread, fruit juice extraction and clarification, leather tanning and more recently in the production of biofuels and biopolymers1,2. Further, due to their high enantio- and regio-selectivity, leading to higher yields of the required enantiomer, enzymes are increasingly used in fine chemical synthesis and in the production of chiral pharmaceutical intermediates and APIs.