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Jory Z. Ruscio, Deept Kumar, Maulik Shukla, Michael G. Prisant, T. M.
Murali, and Alexey V. Onufriev, Atomic level computational identification of ligand migration pathways between solvent and binding site in myoglobin , Proceedings of the National Academy of Sciences, (USA), 15,
- Exactly how does oxygen, and other small non-polar ligands such as CO get to the buried binding site in myoglobin?
Dynamic pathways for ligand migration between solvent and binding site
in the oxygen storage protein myoglobin. Pathways and
connecting gateways determined by molecular dynamics
simulation are respectively shown in blue and yellow. Protein helical
structural elements and connecting loops are represented by grey
colored cylinders and rope. The heme binding site -- buried and
inaccessible to solvent in the static structure -- is shown as a stick