a CAS Framework for Predicting the Synthetic Evolution of Anti-Plastic Enzymes

A. Stability Score (SstabS_{\text{stab}})

Calculated from:

Free energy of folding (via Rosetta, FoldX, or physics-informed ML models)

Secondary/tertiary structure retention across mutations

Network metrics of residue-residue interaction graphs (e.g., average degree, clustering coefficient)

Goal: Favor folded states that are both energetically favorable and topologically coherent.

B. Substrate Affinity Score (SaffS_{\text{aff}})

Derived from:

Docking simulation results against target substrate (e.g., PET fragments for anti-plastic enzymes)

Predicted KD or binding free energy

Specificity and complementarity at the active site