[en] 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)
Journal
Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment; ISSN 0168-9002; 
; CODEN NIMAER; v. 575(1-2); p. 162-164
; CODEN NIMAER; v. 575(1-2); p. 162-164
[en] Metallothioneins are the proteins containing seven Cd atoms in tetrahedral arrangement of S atoms. For this compound full multiple scattering XAFS calculations have been used as a tool for verification of structural models generated using molecular dynamic. To determine the sensitivity of the spectrum to different structural parameters and to check does the best-fit XANES spectrum correspond to the correct structure of the complex we have tested method for Cd(SPh)4 model compound
Journal