Specific Material Recognition by Small Peptides Mediated by the Interfacial Solvent Structure

• DOI: 10.1021/ja210744g
• Publication Date: 2011-12-23T17:53:19Z
• Authors: Julian Schneider; Lucio Colombi Cia...
• Keywords: Metadynamics; Rational design; Molecular Recognition; Solvent models

We present evidence that specific material recognition by small peptides is governed local solvent density variations at solid/liquid interfaces, sensed the side-chain residues with atomic-scale precision. In particular, we unveil origin of selectivity binding motif RKLPDA for Ti over Si using a combination metadynamics and steered molecular dynamics simulations, obtaining adsorption free energies adhesion forces in quantitative agreement corresponding experiments. For an accurate description, employ realistic models natively oxidized surfaces which go beyond commonly used perfect crystal surfaces. These results have profound implications nanotechnology materials science applications, offering previously missing structure-function relationship rational design materials-selective peptide sequences.