Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

Quantum molecular similarity measures are used to analyze the variation of geometric and electronic structure of the first shell in a simplified model of the carbonic anhydrase active site with metal substitution. The experimental fact showing that the native zinc enzyme and the cobalt-substituted enzyme are comparably active is well reproduced by our calculations. This result encourages use of quantum molecular similarity measures as a powerful tool in molecular engineering.