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Open AccessArticle

Prebiotic Soup Components Trapped in Montmorillonite Nanoclay Form New Molecules: Car-Parrinello Ab Initio Simulations

1
Institute of Computer Science, Poznan University of Technology, 60-965 Poznan, Poland
2
European Center for Bioinformatics and Genomics, Poznan University of Technology, 60-965 Poznan, Poland
3
Institute of Physics, Faculty of Physics, Astronomy and Informatics, N. Copernicus University, 87-100 Torun, Poland
4
Institute of Bioorganic Chemistry, Poznan Academy of Sciences, 61-704 Poznan, Poland
*
Author to whom correspondence should be addressed.
Received: 16 April 2019 / Revised: 30 May 2019 / Accepted: 30 May 2019 / Published: 4 June 2019
The catalytic effects of complex minerals or meteorites are often mentioned as important factors for the origins of life. To assess the possible role of nanoconfinement within a catalyst consisting of montmorillonite (MMT) and the impact of local electric field on the formation efficiency of the simple hypothetical precursors of nucleic acid bases or amino acids, we performed ab initio Car–Parrinello molecular dynamics simulations. We prepared four condensed-phase systems corresponding to previously suggested prototypes of a primordial soup. We monitored possible chemical reactions occurring within gas-like bulk and MMT-confined four simulation boxes on a 20-ps time scale at 1 atm and 300 K, 400 K, and 600 K. Elevated temperatures did not affect the reactivity of the elementary components of the gas-like boxes considerably; however, the presence of the MMT nanoclay substantially increased the formation probability of new molecules. Approximately 20 different new compounds were found in boxes containing carbon monoxide or formaldehyde molecules. This observation and an analysis of the atom–atom radial distribution functions indicated that the presence of Ca2+ ions at the surface of the internal MMT cavities may be an important factor in the initial steps of the formation of complex molecules at the early stages of the Earth’s history. View Full-Text
Keywords: ab initio molecular dynamics; catalysis; prebiotic soup; origins of life ab initio molecular dynamics; catalysis; prebiotic soup; origins of life
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Carrascoza Mayén, J.F.; Rydzewski, J.; Szostak, N.; Blazewicz, J.; Nowak, W. Prebiotic Soup Components Trapped in Montmorillonite Nanoclay Form New Molecules: Car-Parrinello Ab Initio Simulations. Life 2019, 9, 46.

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