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

C. Boehme, E. Schreiner and D. Marx
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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

A chapter in High Performance Computing in Science and Engineering’ 04, 2005, pp 349-356 from Springer

Abstract: 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.

Keywords: Electron Localization Function; Extreme Pressure; Pyrite Surface; Simple Amino Acid; Free Electron Pair (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26589-4_32

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DOI: 10.1007/3-540-26589-9_32

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