Electronic structure of the active site with two configurations of azurin.

We present two cluster models of the active site of azurin. These models are determined by two stable configurations during our molecular dynamics (MD) simulation. In MD simulation, we find two stable configurations connected by the “jump motion” of Met121. One configuration is similar to the crystal structure by X-ray analysis, and the other is not the same. We perform density functional calculations for these two models and investigate physical properties such as total energy, singly occupied molecular orbital (SOMO), and spin density for each model. We find the difference in the shape of SOMO each other. We also estimate the reduction potential for each model and discuss the reduction potential and solvent effect of each model in relation to the electron transfer, which is one of the functionality of azurin. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]