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Understanding Biomolecule-Inorganic Interfaces and Growth of Anisotropic Nanostructures (invited presentation)

H. Heinz, K.C. Jha, J. Feng, F.S. Emami, C.C. Perry, S.V. Patwardhan, R.J. Berry, B.L. Farmer, P.A. Mirau, R.R. Naik
University of Akron, US

Keywords: peptides, silica interfaces, surface chemistry


We describe the mechanism of the interaction of peptides with silica surfaces and their dependence on the surface chemistry. The interaction mechanism involves a combination of ion pairing, hydrogen bonds, and polar interactions. Details of the surface structure (density of ionic groups, presence of metal cations, shape) play an important role as changes in peptide sequence. Molecular dynamics simulation with thoroughly validated potentials reproduces trends in experimental adsorption energies for peptides in a series of single amino acid mutations, enables the understanding of peptide binding mechanisms, and suggests concepts for peptide and surface design. Thereby, conditions such as ionic concentration and pH can be reasonably approximated in simulations. We will also highlight differences of this mechanism to adsorption on metal surfaces, which involves a soft epitaxial mechanism in which polarizable atoms in chain molecules (e.g. N, O, C) coordinate superficial lattice sites on the metal surface in solution. The relative binding strength to different surfaces as well as induced charges explain the shape-dependent adsorption of proteins and observations of anisotropy during the growth of gold nanorods in different solvents. Molecular simulation methods presented show great promise in connection with experiment to guide in the design of biomolecules for specific interactions with inorganic surfaces and directing the growth of nanostructures.
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