Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 42: Organic/bio Molecules on Metal Surfaces IV
O 42.4: Vortrag
Mittwoch, 13. März 2013, 11:15–11:30, H38
Specific Material Binding by Peptide Motifs on the Oxidized Titanium and Silicon Surface — •Julian Schneider1,2 and Lucio Colombi Ciacchi1 — 1Hybrid Materials Interfaces Group, Bremen Center for Computational Materials Science, University of Bremen, Germany — 2Department Chemie, Technical University Munich, Germany
The specific recognition of materials surfaces by small peptide sequences has become a widely investigated, interdisciplinary research topic with fields of application ranging from bio-nanotechnology to medicine and pharmacology [1] . However, a rationalization of the binding driving forces in terms of a clear structure-function relationship is missing, as the atomistic details of material surfaces in a wet environment are hard to elucidate both experimentally and theoretically.
Using a combination of metadynamics, replica exchange and steered molecular dynamics simulations we unveil the origin of the selectivity of specific binding motifs for Ti over Si, obtaining adsorption free energies and adhesion forces in quantitative agreement with corresponding experiments. We present evidence that the observed 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 [2] .
[1] M. Sarikaya, C. Tamerler, A. K.-Y. Jen, K. Schulten, and F. Baneyx. Nature Mater., 2, 577 (2003).
[2] J. Schneider and L. Colombi Ciacchi. J. Am. Chem. Soc. 134, 2407 (2012).