University at Buffalo
The State University of New York
CCR
Center for
Computational Research
Protein Dynamics
nDynamics of
Hemoglobin (Example)
n50
Days of Processing on 16 Processors (800 CPU
Days)
nKey
qWhite – Heme
Groups
qRed –
Phe97
qRed – Oxygen
(in the subunit at bottom)
qGreen – His
69 and 101
qBlue – Tyr
72
qCyan (Ball)
– Water Molecules
qYellow –
Helix E/F
nInterest
qFlip of the
Phe97 ring at top
qWater
movement around Phe97
qHeme-heme
relative movement
