Poster Presentation 10th Australian Peptide Conference 2013

Evaluating Peptide Interactions at the Aqueous Titania Interface Using Molecular Dynamics Simulations (#204)

Anas Sultan 1 , Zak Hughes 1 , J. Pablo Palafox-Hernandez 1 , Tiffany Walsh 1
  1. Institute for Frontier Materials, Deakin University, Geelong, VIC, Australia

Understanding the recognition and interactions at the interface between titania and peptides is crucial for numerous applications including the development of biocompatible materials for medical implants and the design and fabrication of nanomaterials for biotechnological and nanotechnological applications1-4. Despite the considerable efforts that have been directed toward a general understanding of peptide recognition and binding to inorganic materials, a deep understanding of the molecular-level features of recognition and binding is far from being accomplished5 . Although several MD simulation studies of peptide adsorption at titania interface have been reported,3,4 efficient conformational sampling of adsorbed peptides at the interface remains a great challenge. In this work, we meet this challenge by using a recently-developed state-of-the-art technique, Replica Exchange with Solute Tempering (REST)6,7 Using this approach, for the first time, we studied the binding and interaction of two titania-binding dodecameric peptides at the negatively-charged rutile titania (110) surface, under aqueous conditions. Metadynamics simulations were used to calculate the free energy of adsorption of the peptides to titania. The results reveal critical insights into the role of peptide sequence and conformation in the binding to titania surface.

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