Energy Transfer in a Protein Molecule: From Chemical Reaction to Structural Change

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Anharmonic dynamics of a protein molecule was studied by molecular dynamics simulations of the vibrational energy transferred of myoglobin. It was found that there are two distinct schemes of the energy transfer, depending on temperature. At near zero temperature, the vibrational energy is transferred as a process of the Fermi resonance, from one mode exclusively to a limited number of modes having resonance frequencies. On the other hand, as temperature increases, the resonance type transfer is dominated by the off-resonance energy transfer through the various mode-coupling terms. Near room temperature, the energy transfers involves the higher order coupling terms together with the indirect transfers through intermediate modes. At about 170 K, we have observed a glass transition-line phenomenon in the vibrational energy transfer.