PROTEIN DYNAMICS

EXAMPLE PUBLICATIONS:

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, 9204-9209 (2008).

EXAMPLE PROJECTS:

• 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 figure model.

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