Molecular Dynamics Simulation & Structural Studies of a Designed Macromolecular Wire
PIs: J.K. Blasie, J. Saven, W. DeGrado & M.J. Therien
Biological electron transfer occurs over large distances through cofactors whose spatial positions are controlled by the 3-D structure of the protein. Saven & DeGrado have designed an a-helical bundle incorporating a non-biological cofactor (Therien) at selected positions along the length of the bundle as a prototypical “macromolecular wire”. The chemistry and positioning of the cofactors can be used to tailor the electronic properties of the “wire”. Residues at the ends of the peptide bundle can be used to tailor its interaction with the environment allowing its positioning within nano-electronic devices. Molecular dynamics simulations (Blasie) incorporating explicit solvent have demonstrated the stability of the designed peptide “wire” in aqueous solution. Non-resonance small-angle X-ray scattering (SAXS) will will be used to characterize the overall structure of peptide “wire” in solution while resonance SAXS will determine the positions of the cofactors along the length of the bundle.