 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
 |
| n |
Dynamics of Hemoglobin (Example)
|
|
|
| n |
50 Days of Processing on 16 Processors
|
|
(800 CPU Days)
|
|
|
| n |
Key
|
|
|
|
q |
White – Heme Groups
|
|
|
|
q |
Red – Phe97
|
|
|
|
q |
Red – Oxygen (in the subunit at bottom)
|
|
|
|
q |
Green – His 69 and 101
|
|
|
|
q |
Blue – Tyr 72
|
|
|
|
q |
Cyan (Ball) – Water Molecules
|
|
|
|
q |
Yellow – Helix E/F
|
|
|
| n |
Interest
|
|
|
|
q |
Flip of the Phe97 ring at top
|
|
|
|
q |
Water movement around Phe97
|
|
|
|
q |
Heme-heme relative movement
|
|