A Molecular Dynamics Simulation study of the binding of Azurin to Polar Nanosheets

The binding of azurin, an electron transfer peptide, to some polar nanosheets is studied by the moleculardynamics simulation. The results have been used in order to investigate the effects of binding on the protein structure anddynamics especially the coordination space encompassing a Cu+2 ion. The RMSD of protein, hydrogen bonds analysis,radial distribution functions and some other structural parameters have been evaluated. The obtained results show thatthe binding of protein to considered nanosheets did not destroy the native structure of azurin. On the basis of these results,the considered nanosheets can be used as novel drug delivery systems for azurin and similar peptides.

Keywords:

Azurin , Polar Nanosheet , Protein , Molecular Dynamic Simulation