title: Miller experiments in atomistic computer simulations.
abstract: The celebrated Miller experiments reported on the spontaneous formation of amino acids from a mixture of simple molecules reacting under an electric discharge, giving birth to the research field of prebiotic chemistry. However, the chemical reactions involved in those experiments have never been studied at the atomic level. Here we report on, to our knowledge, the first ab initio computer simulations of Miller-like experiments in the condensed phase. Our study, based on the recent method of treatment of aqueous systems under electric fields and on metadynamics analysis of chemical reactions, shows that glycine spontaneously forms from mixtures of simple molecules once an electric field is switched on and identifies formic acid and formamide as key intermediate products of the early steps of the Miller reactions, and the crucible of formation of complex biological molecules.
authors.affiliation: Sorbonne Universités, Université Pierre et Marie Curie Paris 06, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Unité Mixte de Recherche 7590, 75005 Paris, France; Centre National de la Recherche Scientifique, Unité Mixte de Recherche 7590, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, 75005 Paris, France; and marco.saitta@impmc.upmc.fr franz.saija@cnr.it.
authors.forename: Antonino Marco
authors.initials: AM
authors.lastname: Saitta
authors.affiliation: CNR-Istituto per i Processi Chimico-Fisici, V. le F. Stagno d'Alcontres 37, 98158 Messina, Italy marco.saitta@impmc.upmc.fr franz.saija@cnr.it.
authors.forename: Franz
authors.initials: F
authors.lastname: Saija
mesh_terms: D000596:Amino Acids / Q000138:chemical synthesis*; D003198:Computer Simulation; D008956:Models, Chemical
chemical_list: D000596:Amino Acids