Table 1. Percentages of conformational transitions between open and closed states for KD-AID and Mutants.
Protein | Start State | Total # Trajectories | No transition | Transition |
KD-AID | Open | 90 | 100% | 0% |
KD-AID Mutant 1 | Open | 90 | 100% | 0% |
KD-AID Mutant 2 | Open | 90 | 92% | 8% |
KD-AID Mutant 2 | Closed | 70 | 83% | 17% |
KD-AID Mutant 3 | Open | 90 | 97% | 3% |
KD-AID Mutant 3 | Closed | 70 | 70% | 30% |
KD fragment | Open | 70 | 80% | 20% |
KD fragment | Closed | 70 | 91% | 9% |
Rows represent the different start states, open (3H4J) or closed (3DAE), for each protein (if accessible), the total number of 10 ns simulations starting from that configuration, and the percentage of observed outcomes that classify the final structure as open or closed.