Contact: Susan Trulove
STrulove@vt.edu
540-231-5646
Virginia Tech

Dynamic Pathways for Ligand Migration

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

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