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Issue 30, 2020
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Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell

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Abstract

Mechanochemistry of glycine under compression and shear at room temperature is predicted using quantum-based molecular dynamics (QMD) and a simulation design based on rotational diamond anvil cell (RDAC) experiments. Ensembles of high throughput semiempirical density functional tight binding (DFTB) simulations are used to identify chemical trends and bounds for glycine chemistry during rapid shear under compressive loads of up to 15.6 GPa. Significant chemistry is found to occur during compressive shear above 10 GPa. Recovered products consist of small molecules such as water, structural analogs to glycine, heterocyclic molecules, large oligomers, and polypeptides including the simplest polypeptide glycylglycine at up to 4% mass fraction. The population and size of oligomers generally increases with pressure. A number of oligomeric polypeptide precursors and intermediates are also identified that consist of two or three glycine monomers linked together through C–C, C–N, and/or C–O bridges. Even larger oligomers also form that contain peptide C–N bonds and exhibit branched structures. Many of the product molecules exhibit one or more chiral centers. Our simulations demonstrate that athermal mechanical compressive shearing of glycine is a plausible prebiotic route to forming polypeptides.

Graphical abstract: Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell

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Article information


Submitted
09 Feb 2020
Accepted
11 Jul 2020
First published
27 Jul 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020,11, 7760-7771
Article type
Edge Article

Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell

B. A. Steele, N. Goldman, I-Feng W. Kuo and M. P. Kroonblawd, Chem. Sci., 2020, 11, 7760
DOI: 10.1039/D0SC00755B

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