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GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100) (Articolo in rivista)

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GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100) (Articolo in rivista) (literal)

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Wright L. B. [ 1,2 ] ; Rodger P. M. [ 1,2 ] ; Corni S. [ 3 ] ; Walsh T. R. [ 4 ] (2013)
GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
in Journal of chemical theory and computation; AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 (Stati Uniti d'America)
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Wright L. B. [ 1,2 ] ; Rodger P. M. [ 1,2 ] ; Corni S. [ 3 ] ; Walsh T. R. [ 4 ] (literal)

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[ 1 ] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England [ 2 ] Ctr Comp Sci, Coventry CV4 7AL, W Midlands, England [ 3 ] CNR, Ist Nanosci, Ctr S3, Modena, Italy [ 4 ] Deakin Univ, Inst Frontier Mat, Geelong, Vic 3216, Australia (literal)

Titolo

GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100) (literal)

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, GoIP-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, GoIP (Ion, 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 sp(2) 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. B 2007, 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. (literal)

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