Cd-metallothionein: Analysis of local atomic structure

Cadmium-metallothioneins (Cd-MT) are small proteins containing seven cadmium atoms in a tetrahedral arrangement of sulfur atoms. Comparison of experimental X-ray absorption fine structure (XAFS) with theoretical full multiple-scattering XAFS spectra have been used as a tool for verification of the structural models generated using both available experimental NMR data and theoretical simulations on the basis of molecule mechanics/molecular dynamics (MM/MD) and density functional theory (DFT).