Rational redesign and directed evolution, or a combination of the two has proven to be successful in obtaining enzyme of desired properties in pharma, biotech, brewery, textile, chemical, dairy, tannery, food processing and other process intensive industries. However, these methods have their own limitations. Therefore in Quantumzyme, powerful computational methods such as molecular dynamics (MD) and quantum mechanics/molecular mechanics (QM/MM) approaches are used to study and engineer enzymes.
Enzymes are rarely capable of catalysing unnatural substrates. Synthetic substrates need additional reaction conditions which hampers the catalytic activity. Designing enzymes keeping these unique structural architecture of the active site requires more than a “chance” to find the evolved candidate. Engineering the enzyme is to exactly design the reaction possibilities considering constraints like steric hindrance, rate limiting energetics to allow catalytic access to a semi-synthetic substrate.