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GolP-CHARMM : first-principles based force fields for the interaction of proteins with Au(111) and Au(100)

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Wright, Louise B., Rodger, P. Mark, Corni, Stefano and Walsh, Tiffany R. (2013) GolP-CHARMM : first-principles based force fields for the interaction of proteins with Au(111) and Au(100). Journal of Chemical Theory and Computation, Volume 9 (Number 3). pp. 1616-1630. doi:10.1021/ct301018m

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Official URL: http://dx.doi.org/10.1021/ct301018m

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Abstract

Computational simulation of peptide adsorption at the aqueous gold interface is key to advancing the development of many applications based on gold nanoparticles, ranging from nanomedical devices to smart biomimetic materials. Here, we present a force field, GolP-CHARMM, designed to capture peptide adsorption at both the aqueous Au(111) and Au(100) interfaces. The force field, compatible with the bio-organic force field CHARMM, is parametrized using a combination of experimental and first-principles data. Like its predecessor, GolP (Iori, F.; et al. J. Comput. Chem.2009, 30, 1465), this force field contains terms to describe the dynamic polarization of gold atoms, chemisorbing species, and the interaction between sp2 hybridized carbon atoms and gold. A systematic study of small molecule adsorption at both surfaces using the vdW-DF functional (Dion, M.; et al. Phys. Rev. Lett.2004, 92, 246401–1. Thonhauser, T.; et al. Phys. Rev. B2007, 76, 125112) is carried out to fit and test force field parameters and also, for the first time, gives unique insights into facet selectivity of gold binding in vacuo. Energetic and spatial trends observed in our DFT calculations are reproduced by the force field under the same conditions. Finally, we use the new force field to calculate adsorption energies, under aqueous conditions, for a representative set of amino acids. These data are found to agree with experimental findings.

Item Type: Journal Article
Divisions: Faculty of Science > Chemistry
Journal or Publication Title: Journal of Chemical Theory and Computation
Publisher: American Chemical Society
ISSN: 1549-9618
Official Date: 12 March 2013
Dates:
DateEvent
12 March 2013Published
Volume: Volume 9
Number: Number 3
Page Range: pp. 1616-1630
DOI: 10.1021/ct301018m
Status: Not Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access

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