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How does myoglobin uptake oxygen?

The protein myoglobin has an important biological function: oxygen storage and transport. However, despite decades of research, the exact pathway of oxygen diffusion inside the protein globule towards the iron atom is still unknown. Does the oxygen molecule travel through myoglobin along a single dominant pathway before it chemically binds to the iron atom, or is it able to reach the bull's eye by many different routes? In fact, it is both. The pathways are revealed through the analysis of the cavities that are dynamically present in the protein as a result of thermal fluctuations at normal body temperature. We have used supercomputers such as VT's SYSTEM-X to perform molecular dynamics simulations that model these fluctuations; we have also developed a set of software tools -- PATHFINDER -- that identify the cavities in the generated protein structures. This work is to appear in PNAS.