Dynamic Pathways for Ligand Migration (IMAGE)
Caption
Dynamic pathways for ligand migration between solvent and a binding site in the oxygen-storage protein myoglobin are shown. The pathways are not seen in the static structure, but come about though thermal fluctuations modeled by molecular dynamics simulations. Pathways and connecting gateways are respectively shown in blue and yellow. Protein helical structural elements and connecting loops are represented by grey colored cylinders and rope. The iron-atom binding site -- buried and inaccessible to solvent in the static structure -- is shown as a stick figure model.
Credit
Image by Nicholas Polys, Virginia Tech Advanced Research Computing
Usage Restrictions
With report of Alexey Onufriev and colleagues myoglobin research
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