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Glycine at the Water / Pyrite Interface Under Extreme Pressure / Temperature Conditions

In: High Performance Computing in Science and Engineering’ 04

Author

Listed:
  • C. Boehme

    (Ruhr-Universität Bochum, Lehrstuhl für Theoretische Chemie)

  • E. Schreiner

    (Ruhr-Universität Bochum, Lehrstuhl für Theoretische Chemie)

  • D. Marx

    (Ruhr-Universität Bochum, Lehrstuhl für Theoretische Chemie)

Abstract

We present ab initio molecular dynamics (MD) simulations of the simplest amino acid, glycine, at the water / pyrite interface under extreme pressure / temperature conditions. These simulations are aimed to contribute to the discussion of the “iron-sulfur world” (ISW) scenario, an intriguing proposal in the controversial field of “Origin of Life” research. The simulations show that glycine easily desorbs from a water / pyrite interface through hydrogen-bond assistance. The retention time is only of the order of a picosecond and the surface bonding is best understood as a relatively weak electrostatic interaction. However, we have found indications of glycine activation due to the interaction with the surface, and thus for a possible reaction with a suitable anchor molecule.

Suggested Citation

  • C. Boehme & E. Schreiner & D. Marx, 2005. "Glycine at the Water / Pyrite Interface Under Extreme Pressure / Temperature Conditions," Springer Books, in: Egon Krause & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering’ 04, pages 349-356, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-26589-4_32
    DOI: 10.1007/3-540-26589-9_32
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