The progess toward developing computational chemical tools employing classical force-field based molecular dynamics, semi-empirical parameter sets, and density functional theory is reported on peptide and nanoclay embedded iron-sulfur clusters. The design targets include site-differentiated [4Fe-4S] clusters that aimed to mimic the redox-active cluster and its environment of S-adenosyl methionine metalloenzymes. As examples for soft-materials, SAM maquettes include peptide sequences from bioinformatic analyses of SAM metalloenzymes and past examples for [4Fe-4S] ferredoxin maquette synthesis and characterization. On the other hand, hard-material environment for the iron-sulfur cluster can be developed from naturally or artificially Fe-doped kaolinite minerals. Upon intercalation, exchange intercalation, delamination, and ultimately exfoliation, the layers of crystalline kaolinite can be completely separated and then converted into Fe-S containing nanokaolinite particles. Iron-sulfur clusters and/or particles nested within soft- and hard-material environments (Figure 1) have potentials to become reactive sites in small molecule activation chemistry.

Rationalized design of site-differentiated Fe-S clusters in peptides and nanoclays

254th National Meeting (2017)

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