Molecular Design of Specific Metal-Binding Peptide Sequences from Protein Fragments: Theory and Experiment (pages 7836–7846)
Milan Kožíšek, Aleš Svatoš, Miloš Buděšínský, Alexander Muck, Mikael C. Bauer, Pavel Kotrba, Tomáš Ruml, Zdeněk Havlas, Sara Linse and Lubomír Rulíšek
Version of Record online: 16 JUL 2008 | DOI: 10.1002/chem.200800178
Ab initio peptide design: A novel strategy is presented for designing peptides with specific metal-ion chelation sites, based on computationally predicted combinations of amino acid side chains coordinated around the desired coordination polyhedron and linked into a single polypeptide chain (see scheme). The gas-phase association constants of the metal ions with the designed peptides and the thermodynamic parameters of the metal-ion coordination in the condensed phase were experimentally determined.