Mapping the network of CO diffusion pathways in Myoglobin

An international team of researchers led by Eric Vanden-Eijnden used novel computational methods in combination with molecular dynamics simulations to identify the pathways of diffusion of a carbon monoxide  molecule inside myoglobin, a protein involved in oxygen transport and storage in various animal species including humans.  These results shed light on the important mechanism of ligand-protein binding and indicate how dynamical aspects of protein function are related to its structure. The full article was published in the Journal of the American Chemical Society and can be found at