De Novo Computational Enzyme Design

This template was adapted from the original submission. Edits were made to enhance scientific accuracy, optimal usability and/or to meet industry-leading design standards for science communication. The use of computational tools to design novel enzymes is gaining attention. For de novo design, a chemical reaction and its mechanism of catalysis are first selected. Then, a minimal model active site (theozyme) is designed with specified interactions between the catalytic residues and the substrate. These theozymes are run against a library of scaffold proteins to fit them. Interactions between substrate and residues are optimized for stability. Best designs are first ranked to individuate the one with the highest activity and finally validated by in vitro techniques.

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