Materials-Selective Binding of Peptides on Inorganic Substrates using Molecular Simulation — ASN Events
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Materials-Selective Binding of Peptides on Inorganic Substrates using Molecular Simulation (#205)

Tiffany R Walsh , Zak E Hughes 1 , Louise B Wright 2 , J. Pablo Palafox-Hernandez 1
  1. Institute for Frontier Materials, Deakin University, Waurn Ponds, VIC, Australia
  2. Dept. of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry, West Midlands, U.K.

Understanding how to control the interaction of biomolecules with noble metal (Ag/Au) and oxide (quartz) surfaces and/or nanoparticles, at the molecular level, will find widespread use in areas including biosensing and nano-medicine. Harnessing the capability of biomolecule-directed assembly of both metallic and non-metallic components may be crucial for realizing hierarchical spatial control in multi-materials assembly. Pivotal to success in this area is the exploitation of materials-selective binding of peptides (i.e. preference for a given sequence to stick to one material over another), under aqueous conditions.

As a first step to gaining the in-depth knowledge required for predictably controlling compositionally-selective peptide-materials binding and assembly, we use molecular simulations, in partnership with experiment. Molecular simulations give complementary information relative to experimental characterization, providing a detail of the peptide-materials interface at the atomistic level. Here, I report our findings for the peptide-quartz1,4 , peptide-gold1,2  and peptide-silver3  interfaces, that we are studying for the purposes of creating self-assembled Au/Ag and Au/SiO2 nanoparticle arrays with controllable spatial distribution. Our approach described can be generalized to a wide range of biomolecules and inorganic materials.

  1. L. B. Wright, J. P. Palafox-Hernandez and T. R. Walsh, "Peptide Binding on Quartz and Gold Surfaces: A Cross-Materials Comparison", in preparation (2013)
  2. L. B. Wright, P. M. Rodger, S. Corni and T. R. Walsh, "GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)", J. Chem. Theor. Comput. 9, 1616 (2013); L. B. Wright, P. M. Rodger, T. R. Walsh and S. Corni, "First-Principles Based Force-Field for the Interaction of Proteins with Au(100)(5 x 1): An Extension of GolP-CHARMM", under review, J. Phys. Chem. C (2013); Z. Tang, J. P. Palafox-Hernandez et al.,"Biomolecular Recognition Principles for Bionanocombinatorics: An Integrated Approach to Elucidate Enthalpic and Entropic Factors", under review, ACS Nano (2013).
  3. Z. E. Hughes, L. B. Wright and T. R. Walsh, "Biomolecular Adsorption at Aqueous Silver Interfaces: First-Principles Calculations and Polarizable Force-field Simulations", in preparation (2013).
  4. L. B. Wright and T. R. Walsh, Efficient conformational sampling of peptides adsorbed onto inorganic surfaces: Insights from a quartz binding peptide, Phys. Chem. Chem. Phys, 15, 4715-4726, (2013).