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This content will become publicly available on August 29, 2018

Title: Dynamics at a Peptide–TiO 2 Anatase (101) Interface

The interface between biological matter and inorganic materials is a widely investigated research topic due to possible applications in biomedicine and nanotechnology. In this context, the molecular level adsorption mechanism that drives specific recognition between small peptide sequences and inorganic surfaces represents an important topic likely to provide much information useful for designing bioderived materials. In this paper, we investigate the dynamics at the interface between a Ti-binding peptide sequence (AMRKLPDAPGMHC) and a TiO 2 anatase surface by using molecular dynamics (MD) simulations. In the simulations the adsorption mechanism is characterized by diffusion of the peptide from the bulk water phase toward the TiO 2 surface, followed by the anchoring of the peptide to the surface. The anchoring is mediated by the interfacial water layers by means of the charged groups of the side chains of the peptide. Finally, the peptide samples anchored and dissociated states from the surface and its conformation is not affected by the surface when anchored.
Authors:
 [1] ;  [2] ;  [2] ; ORCiD logo [3]
  1. Univ. of Rome Tor Vergata (Italy)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Rome (Italy)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; PIRSES-GA-2010-269182
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 121; Journal Issue: 38; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE; European Commission (EC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1394358