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    Effect of calcium ions on peptide adsorption at the aqueous rutile titania (110) interface

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    Publication date
    2018
    Author
    Sultan, A.M.
    Hughes, Zak E.
    Walsh, T.R.
    Keyword
    Calcium ions
    Peptide adsorption
    Aqueous rutile titania (110) interface
    Rights
    © 2018 The Authors. Published by the American Vacuum Society - reproduced in accordance with the publisher's self-archiving policy.
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    We investigate how the presence of Ca2+ ions at the aqueous TiO2 interface influences the binding modes two experimentally-identified titania-binding peptides, Ti-1 and Ti-2, using replica exchange with solute tempering molecular dynamics simulations. We compare our findings with available experimental data and contrast our results with those obtained under NaCl solution conditions. We find that for Ti-1, Ca2+ ions enhances the adsorption of the negatively-charged Asp8 residue in this sequence to the negatively-charged surface, via Asp{Ca2+{TiO2 bridging. This appears to generate a non-local impact on the adsorption of Lys12 in Ti-1, which then pins the peptide to the surface via direct surface contact. For Ti-2, fewer residues were predicted to adsorb directly to the surface in CaCl2, compared with predictions made for NaCl solution, possibly due to competition between the other peptide residues and Ca2+ ions to adsorb to the surface. This reduction in direct surface contact gives rise to a more extensive solvent-mediated contact Ti-2. In general, the presence of Ca2+ ions resulted in a loss of conformational diversity of the surface-adsorbed conformational ensembles of these peptides, compared to counterpart data predicted for NaCl solution. Our findings provide initial insights into how peptide{TiO2 interactions might be tuned at the molecular level via modification of the salt composition of the liquid medium.
    URI
    http://hdl.handle.net/10454/16564
    Version
    Accepted Manuscript
    Citation
    Sultan AM, Hughes ZE and Walsh TR (2018) Effect of calcium ions on peptide adsorption at the aqueous rutile titania (110) interface. Biointerphases. 13(6): 06D403
    Link to publisher’s version
    https://doi.org/10.1116/1.5046531
    Type
    Article
    Collections
    Life Sciences Publications

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