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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. ISSN 1932-7447
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Official URL: http://dx.doi.org/10.1021/jp107859q
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 > 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 |
| Date: | 23 December 2010 |
| Volume: | Vol.114 |
| Number: | No.50 |
| Number of Pages: | 10 |
| Page Range: | pp. 22197-22206 |
| Identification Number: | 10.1021/jp107859q |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| URI: | http://wrap.warwick.ac.uk/id/eprint/4619 |
Data sourced from Thomson Reuters' Web of Knowledge
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