Free Energy Calculation of Docking Structure of Azurin(I)‐Cytochrome c551(III) Complex Systems by Using the Energetic Representation

We investigate the docking stability of Azurin(I)—Cytochrome C551(III) complex by molecular dynamic simulations. The charge distribution around the active sites for Azurin(I) and Cytochrome C551(III) is estimated by quantum chemical calculation to simulate the complex system by molecular dynamic simulations. We estimete some physical properties such as the root square mean deviation, distance between iron ion in active site of Cytochrome C551(III) and copper ion in active site of Azurin(I), the dynamical cross‐correlation map and free energy in the energetic representation. We discuss the stability of the complex system of Azurin(I)—Cytochrome C551(III) from these properties.