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Polarization at metal-biomolecular interfaces in solution.

Hendrik Heinz1, Kshitij C Jha, Jutta Luettmer-Strathmann

  • 1Department of Polymer Engineering, University of Akron, Akron, OH 44325, USA. hendrik.heinz@uakron.edu

Journal of the Royal Society, Interface
|July 16, 2010
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Summary

We quantified attractive polarization on gold surfaces interacting with water and peptides. Polarization energy depends on atomic charges and molecular multipoles, significantly impacting peptide adsorption, especially on surfaces with weak epitaxial attraction.

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Area of Science:

  • Surface Science
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Attractive polarization on metal surfaces arises from induced charges, complementing other surface interactions.
  • Quantifying this polarization, especially in aqueous solutions with biomolecules, is experimentally challenging.
  • Understanding polarization is crucial for predicting adsorption phenomena at interfaces.

Purpose of the Study:

  • To quantify attractive polarization on gold (Au) surfaces in contact with water and charged peptides.
  • To investigate the influence of atomic charges and molecular multipoles on polarization energy.
  • To determine the contribution of polarization to peptide adsorption on different Au facets.

Main Methods:

  • All-atomic resolution molecular dynamics simulations of Au surfaces with water and peptides (A3, Flg-Na3).
  • A posteriori computation of the image potential to determine polarization energy.
  • Analysis of polarization energy dependence on surface crystallography, peptide charge, and molecular structure.

Main Results:

  • Attractive polarization energies were calculated for Au {1 1 1} and Au {1 0 0} interfaces with water (-50 mJ m⁻²).
  • Polarization increased in the presence of charged peptides (-70 mJ m⁻²).
  • Polarization significantly contributes to peptide adsorption, particularly on Au {1 0 0} surfaces, reaching -80 kJ mol⁻¹ for Flg-Na3.

Conclusions:

  • Attractive polarization is a significant factor in metal-biomolecule interactions, quantifiable via molecular dynamics.
  • The contribution of polarization to adsorption is surface-dependent and influenced by the balance with epitaxial interactions.
  • The computational method provides a framework for studying polarization on complex surface topographies.