4. Synthetic Trajectory Examples
We present here a subset of the simulated mutational trajectory with emphasis on emergent activity:
Notably, the path from V000 V199 shows:
Gradual destabilization of certain flexible loops balanced by reinforcing core packing
A convergence toward lower G_binding, enhancing substrate attraction
A decrease in folding pathway entropy, indicating more coherent structural transitions
5. Observed Emergence and Divergence
Two interesting evolutionary patterns arose in simulation:
Convergent mutations: Different initial seeds arrived at T140A + S238F combinations, suggesting these are beneficial for substrate accommodation---correlating with known lab-enhanced PETase mutations.
Neutral drift followed by rapid bifurcation: Some trajectories maintained low scores across 40--50 generations, followed by a sudden jump in catalytic potential---indicating latent interaction effects (epistasis), characteristic of CAS phase shifts.
