The ability to exploit the structure-function relationship of peptide-decorated metal nanoparticles (NPs) in aqueous solutions offers a promising method for the production of catalytically active nanomaterials with controllable functionality.1 Experimental studies are able to determine the structure of the NPs as well as investigating their catalytic ability.1,2 However, establishing clear connections between the structure of the adsorbed peptide overlayer and the catalytic performance of these systems, under aqueous conditions, via experimental techniques is challenging. Recent studies have highlighted the ability of molecular simulation to provided valuable information about the behavior of materials binding peptides at the aqueous interfaces of inorganic substrates.3,4 However, the majority of these studies have investigated the structure of peptides at planar surfaces or with ideal faceted NPs rather than surfaces that possess irregularities at the nanoscale. In contrast, recent experimental evidence shows that using peptides to cap the growth of metal NPs can lead to NPs that possess irregular surface features.2 By employing Hamiltonian replica-exchange molecular dynamics (H-REMD) simulations5 the structure(s) of overlayers of multiple peptides adsorbed on the surface of AuNPs, with irregular surface features, have been predicted under aqueous conditions. Ten different peptide/AuNP systems have been investigated, allowing connections between the structure and catalytic behavior of the different systems to be elucidated. [1] Bhandari, R., et al., Structural Control and Catalytic Reactivity of Peptide-Templated Pd and Pt Nanomaterials for Olefin Hydrogenation, J. Phys. Chem. C, 2013, 117, 18053-18062. [2] Bedford, N.M., Analysis of 3D structures of platinum nanoparticles by high energy X-ray diffraction and reverse Monte Carlo simulations, Solid State Comm., 2010, 150, 1505-1508. [3] Tang, Z., et al., Biomolecular recognition principles for bionanocombinatorics: an integrated approach to elucidate enthalpic and entropic factors, ACS Nano, 2013, 7, 9632-9646. [4] Palafox-Hernandez, J.P., et al., Comparative Study of Materials-Binding Peptide Interactions with Gold and Silver Sufraces and Nanostructures: A Themodynamic Basis for Biological Selectivity of Inorganic Materials, Chem. Mater., 2014,. [5] Terakawa, T., et al., On easy implementation of a vairent of the replica exchange with solute tempering in GROMACS, J. Comput. Chem., 2010, 32, 1228-1234.

Elucidating structure/property relationships of peptide-decorated Au nanoparticles using advanced molecular simulations

249th National Meeting (2015)

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