Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems.

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 parti

SUBMITTER: Kurbanov EK 

PROVIDER: S-EPMC3358931 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature