The electrostatically embedded many-body (EE-MB) method has proven accurate for calculating cohesive and conformational energies in clusters, and bond dissociation energies for metal-ligand bonds in inorganic coordination complexes, at reduced computational expense compared to conventional calculations. Here we present the development and optimization of EE-MB and EE-MB-CE (correlation energy) methodologies for the calculation of zinc-ligand and cadmium-ligand bond dissociation energies in a series of pentacoordinate and hexacoordinate complexes, including models of the anthrax toxin lethal factor (LF) and matrix metalloproteinase (MMP) active sites. We show that the electrostatically embedded three-body (EE-3B) method is able to reproduce conventionally calculated zinc-ligand bond dissociation energies in our zinc model systems with an average absolute error of only 0.98 kcal/mol, and the average absolute error for the EE-3B-CE method for 53 bond dissociation energies in zinc and cadmium complexes is only 0.59 kcal/mol.

Application and assessment of the electrostatically embedded many-body expansion methods for Zn and Cd metalloenzyme model systems including the anthrax toxin lethal factor (LF)

246th National Meeting (2013)

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