Origins of Life and Evolution of Biospheres

, Volume 36, Issue 4, pp 363–379 | Cite as

AB INITIO Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at “Iron-Sulfur World” Prebiotic Conditions

  • Rodolphe PolletEmail author
  • Christian Boehme
  • Dominik Marx


Glycine at the interface of a pyrite surface (001) FeS2, and bulk water at high pressure and temperature conditions relevant to the “iron-sulfur world” scenario of the origin of life is investigated by theoretical means. Car-Parrinello molecular dynamics is used in order to study the desorption process of the zwitterionic form of this amino acid using two different adsorption modes, where either only one or both oxygens of the carboxylate group are anchored to surface iron atoms. It is found that the formation of stabilizing hydrogen bonds plays a key role in the detachment process, leading to longer retention times for the bidentate adsorption mode. In addition, the chemical reactivity of this heterogeneous system is probed by calculating the Fukui functions as site-specific reactivity indices. The most prominent targets for both nucleophilic and electrophilic reactions to occur are surface atoms, whereas the reactivity of glycine is only slightly affected upon anchoring.


amino acids Car-Parrinello molecular dynamics hydrogen bonds origins of life pyrite surface 


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Copyright information

© Springer Science+Business Media, Inc. 2006

Authors and Affiliations

  • Rodolphe Pollet
    • 1
    • 2
    Email author
  • Christian Boehme
    • 1
    • 3
  • Dominik Marx
    • 1
  1. 1.Lehrstuhl für Theoretische ChemieRuhr-Universität BochumBochumGermany
  2. 2.Laboratoire Francis PerrinCEAGif-sur-YvetteFrance
  3. 3.GWDGAm FassbergGöttingenGermany

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