title: Specific material recognition by small peptides mediated by the interfacial solvent structure.
abstract: We present evidence that specific material recognition by small peptides is governed by local solvent density variations at solid/liquid interfaces, sensed by the side-chain residues with atomic-scale precision. In particular, we unveil the origin of the selectivity of the binding motif RKLPDA for Ti over Si using a combination of metadynamics and steered molecular dynamics simulations, obtaining adsorption free energies and adhesion forces in quantitative agreement with corresponding experiments. For an accurate description, we employ realistic models of the natively oxidized surfaces which go beyond the commonly used perfect crystal surfaces. These results have profound implications for nanotechnology and materials science applications, offering a previously missing structure-function relationship for the rational design of materials-selective peptide sequences.
authors.affiliation: Hybrid Materials Interfaces Group, Faculty of Production Engineering and Bremen Center for Computational Materials Science, University of Bremen, D-28359 Bremen, Germany.
authors.forename: Julian
authors.initials: J
authors.lastname: Schneider
authors.forename: Lucio Colombi
authors.initials: LC
authors.lastname: Ciacchi
mesh_terms: D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D010455:Peptides; D012997:Solvents