AB INITIO Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at "Iron-Sulfur World" Prebiotic Conditions - Inria - Institut national de recherche en sciences et technologies du numérique Accéder directement au contenu
Article Dans Une Revue Origins of Life and Evolution of the Biosphere Année : 2006

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

R. Pollet
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C. Boehme
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Résumé

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.

Dates et versions

hal-00107320 , version 1 (18-10-2006)

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Citer

R. Pollet, C. Boehme, D. Marx. AB INITIO Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at "Iron-Sulfur World" Prebiotic Conditions. Origins of Life and Evolution of the Biosphere, 2006, 36, pp.363-379. ⟨10.1007/s11084-006-9010-0⟩. ⟨hal-00107320⟩
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