Skip to main content
Article
Molecular Mechanics Modeling of the Adsorption of Methionine on Graphite
Surface Science (2010)
  • Andreas Riemann, Western Washington University
  • Brandon E. Owens
Abstract
In this study we were modeling the adsorption of the amino acid methionine on a graphite surface using molecular mechanics calculations. We were employing two different force fields, namely MM+ and AMBER, and considering the molecule in its non-ionic and zwitterionic form. The surface was modeled as a single sheet of graphite. We found that each of the force fields delivers qualitative consistency with experimental results, but the AMBER force field with the parameter set of AMBER3 leads to the best quantitative agreement regarding adsorption energy, bonding energies and distances.
Keywords
  • Semi-empirical models and model calculations,
  • Physical adsorption. Self-assembly,
  • Graphite
Publication Date
November, 2010
Publisher Statement
Copyright © 2010 Elsevier B.V. DOI: 10.1016/j.susc.2010.08.023
Citation Information
Andreas Riemann and Brandon E. Owens. "Molecular Mechanics Modeling of the Adsorption of Methionine on Graphite" Surface Science Vol. 604 Iss. 23-24 (2010)
Available at: http://works.bepress.com/andreas_riemann/5/