Table 2. Interactions between chromophores in terms of distances and net interaction energies in the crystal structures and as averaged from the MD trajectory in the wild type HCAII.
| Interaction | Distance (Å) | Energy (cm−1) | ||
| Crystal Structure | MD | Crystal Structure | MD | |
| LbW5-LbW16 | 5.4 | 6.8 | 0.32 | 10.66 |
| LbW5-LaW16 | 5.4 | 6.8 | 39.77 | 18.25 |
| LaW5-LaW16 | 5.4 | 6.8 | 67.04 | 25.72 |
| LaW97-LaW245 | 8.0 | 7.7 | 7.80 | 6.72 |
| LaW192-LaW209 | 10.4 | 11.1 | 12.27 | 10.27 |
| LaY194-LaW209 | 3.9 | 4.7 | 93.07 | 36.33 |
| LaY88-LaY128 | 7.8 | 8.0 | 9.65 | 11.15 |
| Lb-LaW123 | – | – | 993.97 | 604.59 |
| Lb-LaW209 | – | – | 460.83 | 175.43 |