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Published in:
2005 | OriginalPaper | Chapter
Glycine at the Water / Pyrite Interface Under Extreme Pressure / Temperature Conditions
Authors : C. Boehme, E. Schreiner, D. Marx
Published in: High Performance Computing in Science and Engineering’ 04
Publisher: Springer Berlin Heidelberg
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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.