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

Entropy

Jakob L. Andersen¹  Tommy Andersen²  Christoph Flamm³  Martin M. Hanczyc²  Daniel Merkle¹ 

[1] Department of Mathematics and Computer Science, University of Southern Denmark, Odense M DK-5230, Denmark; E-Mail:;Institute of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M DK-5230, Denmark; E-Mails:;Institute for Theoretical Chemistry, University of Vienna, Wien A-1090, Austria; E-Mails:

关键词: hydrogen cyanide;    graph grammars;    chemical space;    mass spectrometry;    chemical motif;    polymerization;    autocatalysis;   

DOI  :  10.3390/e15104066

来源: mdpi

【 摘 要 】

Polymers of hydrogen cyanide and their hydrolysis products constitute a plausible, but still poorly understood proposal for early prebiotic chemistry on Earth.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.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.