What are the Key Steps in Computational Enzyme Design?
The process typically involves several key steps:
Target Selection: Identifying the reaction to be catalyzed and selecting a suitable enzyme scaffold. Modeling: Using computational tools to create a 3D model of the enzyme and its active site. Mutation Prediction: Predicting which amino acid changes will enhance catalytic activity. Simulation: Running molecular dynamics simulations to assess the stability and activity of the designed enzyme. Validation: Experimentally testing the designed enzyme to confirm its catalytic properties.
