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Entropy 2013, 15(10), 4066-4083; doi:10.3390/e15104066
Article

Navigating the Chemical Space of HCN Polymerization and Hydrolysis: Guiding Graph Grammars by Mass Spectrometry Data

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Received: 22 February 2013 / Revised: 10 September 2013 / Accepted: 11 September 2013 / Published: 25 September 2013
(This article belongs to the Special Issue Equilibrium and Non-Equilibrium Entropy in the Origin of Life)
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Abstract

Polymers of hydrogen cyanide and their hydrolysis products constitute a plausible, but still poorly understood proposal for early prebiotic chemistry on Earth. HCN polymers are generated by the interplay of more than a dozen distinctive reaction mechanisms and form a highly complex mixture. Here we use a computational model based on graph grammars as a means of exploring the chemical spaces of HCN polymerization and hydrolysis. A fundamental issue is to understand the combinatorial explosion inherent in large, complex chemical systems. We demonstrate that experimental data, here obtained by mass spectrometry, and computationally predicted free energies together can be used to guide the exploration of the chemical space and makes it feasible to investigate likely pathways and chemical motifs even in potentially open-ended chemical systems.
Keywords: hydrogen cyanide; graph grammars; chemical space; mass spectrometry; chemical motif; polymerization; autocatalysis hydrogen cyanide; graph grammars; chemical space; mass spectrometry; chemical motif; polymerization; autocatalysis
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Andersen, J.L.; Andersen, T.; Flamm, C.; Hanczyc, M.M.; Merkle, D.; Stadler, P.F. Navigating the Chemical Space of HCN Polymerization and Hydrolysis: Guiding Graph Grammars by Mass Spectrometry Data. Entropy 2013, 15, 4066-4083.

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