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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Miller experiments in atomistic computer simulations.

Antonino Marco Saitta¹, Franz Saija²

¹Sorbonne 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.

Proceedings of the National Academy of Sciences of the United States of America

|September 10, 2014

Summary

Computer simulations reveal how electric fields drive the formation of amino acids, like glycine, from simple molecules. Formic acid and formamide are key intermediates in this prebiotic chemistry simulation.

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Area of Science:

Astrobiology
Prebiotic Chemistry
Computational Chemistry

Background:

The Miller experiments demonstrated amino acid formation from simple chemicals under simulated early Earth conditions.
The atomic-level mechanisms underlying these prebiotic reactions remained largely unexplored.

Purpose of the Study:

To investigate the chemical reactions of Miller-like experiments at the atomic level using computational simulations.
To elucidate the spontaneous formation pathways of amino acids in simulated prebiotic environments.

Main Methods:

Utilized ab initio computer simulations for condensed-phase Miller-like experiments.
Employed a novel method for treating aqueous systems under electric fields.
Applied metadynamics analysis to study chemical reaction pathways.

Main Results:

Demonstrated the spontaneous formation of glycine from simple molecules when an electric field is applied.
Identified formic acid and formamide as crucial intermediate products in the early stages of the reactions.
Showcased the potential for these reactions to form complex biological molecules.

Conclusions:

Electric fields play a significant role in driving prebiotic chemical reactions.
Formic acid and formamide are key intermediates in the ab initio simulation of Miller reactions.
This study provides atomic-level insights into the origins of life's building blocks.