Investigation of solvent effect on the active site energy of Carbonic Anhydrase and Ribonucleotide Reductase

Document Type : Research Paper




Enzymes catalyze many biological reactions. The rates of chemical reaction in the presence of
enzymes are, in some cases, accelerated more than 10 orders of magnitude relative to the
corresponding rates in solution.
In this paper a comparison between optimized structures of two enzyme molecules in aspect of
energy and dipole moment in different conditions including presence of metallic ion, without
metallic ion and in the presence of substrate molecule was performed. The stabilizing effect of
metallic ion is clearly seen. The calculations were performed with three basis sets: 6-31G, 6-31G*
and 6-31G** and 6 different solvents and in vacuum. We conclude that the addition of polarized
functions to basis sets cause to create higher energy level of system.