50
days of processing on 16 processors of Sun cluster
Want
to understand why there is cooperative binding in hemoglobin
(has
4 heme groups that combine 4 oxygens) usually find either all or none of hemes
bound with O2
Want to know after bind a single oxygen why affinity for
binding other oxygens go up
This
picture has only 2 heme groups (not human hemoglobin) in white
During
simulation oxygen is bound to lower heme and then see that phenyl group
rotates out of the way, which allows another O2 to bind to the top heme
Bottom
line is that binding of an Oxygen to lower Phe group produces a structural
change at the other Heme location provides greater access to oxygen