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Title: Water driven adsorption of amino acids on the (101) anatase TiO 2 surface: an ab initio study

Abstract

Arg, Lys and Asp amino acids are known to play a critical role in the adhesion of the RKLPDA engineered peptide on the (101) surface of the titania anatase phase. In order to understand their contribution to peptide adhesion, we have considered the relevant charge states due to protonation (Arg and Lys) or deprotonation (Asp) occurring in neutral water solution, and studied their adsorption on the (101) anatase TiO 2 surface by ab initio total energy calculations based on density functional theory. The adsorption configurations on the hydrated surface are compared to those on the dry surface considering also the presence of the hydration shell around amino acid side-chains. Our study explains how water molecules mediate the adsorption of charged amino acids showing that protonated amino acids are chemically adsorbed much more strongly than de-protonated Asp. Finally, it is shown that the polar screening of the hydration shell reduces the adsorption energy of the protonated amino acids to a small extent, thus evidencing that both Arg and Lys strongly adhere on the (101) anatase TiO 2 surface in neutral water solution and that they play a major role in the adhesion of the RKLPDA peptide.

Authors:
 [1];  [2];  [3];  [4];  [2];  [3]
  1. Univ. of Rome (Italy); Univ. of Rome Tor Vergata (Italy); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Rome (Italy)
  3. Univ. of Rome Tor Vergata (Italy); ENEA Italian National Agency for New Technologies, Rome (Italy)
  4. Univ. of Rome Tor Vergata (Italy); ENEA Italian National Agency for New Technologies, Rome (Italy); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org.:
USDOE
OSTI Identifier:
1286994
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 17; Journal Issue: 3; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Agosta, Lorenzo, Zollo, Giuseppe, Arcangeli, Caterina, Buonocore, Francesco, Gala, Fabrizio, and Celino, Massimo. Water driven adsorption of amino acids on the (101) anatase TiO 2 surface: an ab initio study. United States: N. p., 2014. Web. doi:10.1039/C4CP03056G.
Agosta, Lorenzo, Zollo, Giuseppe, Arcangeli, Caterina, Buonocore, Francesco, Gala, Fabrizio, & Celino, Massimo. Water driven adsorption of amino acids on the (101) anatase TiO 2 surface: an ab initio study. United States. doi:10.1039/C4CP03056G.
Agosta, Lorenzo, Zollo, Giuseppe, Arcangeli, Caterina, Buonocore, Francesco, Gala, Fabrizio, and Celino, Massimo. Wed . "Water driven adsorption of amino acids on the (101) anatase TiO 2 surface: an ab initio study". United States. doi:10.1039/C4CP03056G.
@article{osti_1286994,
title = {Water driven adsorption of amino acids on the (101) anatase TiO 2 surface: an ab initio study},
author = {Agosta, Lorenzo and Zollo, Giuseppe and Arcangeli, Caterina and Buonocore, Francesco and Gala, Fabrizio and Celino, Massimo},
abstractNote = {Arg, Lys and Asp amino acids are known to play a critical role in the adhesion of the RKLPDA engineered peptide on the (101) surface of the titania anatase phase. In order to understand their contribution to peptide adhesion, we have considered the relevant charge states due to protonation (Arg and Lys) or deprotonation (Asp) occurring in neutral water solution, and studied their adsorption on the (101) anatase TiO2 surface by ab initio total energy calculations based on density functional theory. The adsorption configurations on the hydrated surface are compared to those on the dry surface considering also the presence of the hydration shell around amino acid side-chains. Our study explains how water molecules mediate the adsorption of charged amino acids showing that protonated amino acids are chemically adsorbed much more strongly than de-protonated Asp. Finally, it is shown that the polar screening of the hydration shell reduces the adsorption energy of the protonated amino acids to a small extent, thus evidencing that both Arg and Lys strongly adhere on the (101) anatase TiO2 surface in neutral water solution and that they play a major role in the adhesion of the RKLPDA peptide.},
doi = {10.1039/C4CP03056G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 3,
volume = 17,
place = {United States},
year = {2014},
month = {12}
}

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