Myoglobin-CO substate structures and dynamics: Multidimensional vibrational echoes and molecular dynamics simulations

Spectrally resolved infrared stimulated vibrational echo data were obtained for sperm whale carbonmonoxymyoglobin (MbCO) at 300 K. The dephasing dynamics of the CO ligand were measured and compared with the dephasing dynamics calculated with molecular dynamics simulations for MbCO with the residue histidine-64 (His64). Results show that the dynamics of the His64 can be considered as a major source of dephasing for the CO ligand.