Electrostatically embedded many-body expansion for neutral and charged metalloenzyme model systems

Elbek K. Kurbanov, Hannah R. Leverentz, Donald G. Truhlar, Elizabeth A. Amin

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The electrostatically embedded many-body (EE-MB) method has proven accurate for calculating cohesive and conformational energies in clusters, and it has recently been extended to obtain bond dissociation energies for metal-ligand bonds in positively charged inorganic coordination complexes. In the present paper, we present four key guidelines that maximize the accuracy and efficiency of EE-MB calculations for metal centers. Then, following these guidelines, we show that the EE-MB method can also perform well for bond dissociation energies in a variety of neutral and negatively charged inorganic coordination systems representing metalloenzyme active sites, including a model of the catalytic site of the zinc-bearing anthrax toxin lethal factor, a popular target for drug development. In particular, we find that the electrostatically embedded three-body (EE-3B) method is able to reproduce conventionally calculated bond-breaking energies in a series of pentacoordinate and hexacoordinate zinc-containing systems with an average absolute error (averaged over 25 cases) of only 0.98 kcal/mol.

Original languageEnglish (US)
Pages (from-to)1-5
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume8
Issue number1
DOIs
StatePublished - Jan 10 2012

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