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Free energy calculations of the adsorption of amino acid analogues at the aqueous titania interface

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Monti, S. and Walsh, Tiffany R. (2010) Free energy calculations of the adsorption of amino acid analogues at the aqueous titania interface. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.114 (No.50). pp. 22197-22206. doi:10.1021/jp107859q

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Official URL: http://dx.doi.org/10.1021/jp107859q

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Abstract

The potential of mean constraint force approach, in partnership with atomistic molecular dynamics simulations, is used to calculate the change in free energy upon adsorption of amino acid side chain analogues at the aqueous rutile titania (110) interface. Our results indicate that both positively charged and negatively charged moieties have favorable free energy of binding to the titania surface. Stable contact, mediated via the first two solvent layers at the interface, is also indicated for the charged adsorbates. Hydrophobic adsorbates showed no appreciable binding to the titania surface. In contrast, the binding for our serine analogue (methanol) features a slight possibility to bind via hydrogen bonding to the titania surface. Our calculated results indicate very good agreement with available experimental data. In partnership with other information regarding peptide conformation and intrapeptide interactions, our findings should be helpful in building design principles for peptide sequences with predictable and controllable binding to titania.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QP Physiology
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Library of Congress Subject Headings (LCSH): Molecular dynamics, Amino acid sequence, Surface chemistry, Adsorption
Journal or Publication Title: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter
Publisher: American Chemical Society
ISSN: 1932-7447
Official Date: 23 December 2010
Dates:
DateEvent
23 December 2010Published
Volume: Vol.114
Number: No.50
Number of Pages: 10
Page Range: pp. 22197-22206
DOI: 10.1021/jp107859q
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access

Data sourced from Thomson Reuters' Web of Knowledge

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