Prediction of specific biomolecule adsorption on silica surfaces as a function of pH and particle size

Emami, FS, Puddu, V ORCID: 0000-0001-5079-5508, Berry, RJ, Varshney, V, Patwardhan, SV, Perry, CC ORCID: 0000-0003-1517-468X and Heinz, H, 2014. Prediction of specific biomolecule adsorption on silica surfaces as a function of pH and particle size. Chemistry of Materials, 26 (19), pp. 5725-5734. ISSN 0897-4756

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Silica nanostructures are biologically available and find wide applications for drug delivery, catalysts, separation processes, and composites. However, specific adsorption of biomolecules on silica surfaces and control in biomimetic synthesis remain largely unpredictable. In this contribution, the variability and control of peptide adsorption on silica nanoparticle surfaces is explained as a function of pH, particle diameter, and peptide electrostatic charge using molecular dynamics simulations with the CHARMM-INTERFACE force field. Adsorption free energies and specific binding residues are analyzed in molecular detail, providing experimentally elusive, atomic-level information on the complex dynamics of aqueous electric double layers in contact with biological molecules. Tunable contributions to adsorption are described in the context of specific silica surface chemistry, including ion pairing, hydrogen bonds, hydrophobic interactions, and conformation effects. Remarkable agreement is found for computed peptide binding as a function of pH and particle size versus experimental adsorption isotherms and zeta-potentials. Representative surface models were built using characterization of the silica surfaces by TEM, SEM, BET, TGA, ζ-potential, and surface titration measurements. The results show that the recently introduced interatomic potentials (Emami et al. Chem. Mater. 2014, 26, 2647) enable computational screening of a limitless number of silica interfaces to predict the binding of drugs, cell receptors, polymers, surfactants, and gases under realistic solution conditions at the scale of 1 to 100 nm. The highly specific binding outcomes underline the significance of the surface chemistry, pH, and topography.

Item Type: Journal article
Publication Title: Chemistry of Materials
Creators: Emami, F.S., Puddu, V., Berry, R.J., Varshney, V., Patwardhan, S.V., Perry, C.C. and Heinz, H.
Publisher: American Chemical Society
Date: 2014
Volume: 26
Number: 19
ISSN: 0897-4756
Divisions: Schools > School of Science and Technology
Depositing User: EPrints Services
Date Added: 09 Oct 2015 10:36
Last Modified: 09 Jun 2017 13:34

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