Dataset Information

An open source computational workflow for the discovery of autocatalytic networks in abiotic reactions.

ABSTRACT: A central question in origins of life research is how non-entailed chemical processes, which simply dissipate chemical energy because they can do so due to immediate reaction kinetics and thermodynamics, enabled the origin of highly-entailed ones, in which concatenated kinetically and thermodynamically favorable processes enhanced some processes over others. Some degree of molecular complexity likely had to be supplied by environmental processes to produce entailed self-replicating processes. The origin of entailment, therefore, must connect to fundamental chemistry that builds molecular complexity. We present here an open-source chemoinformatic workflow to model abiological chemistry to discover such entailment. This pipeline automates generation of chemical reaction networks and their analysis to discover novel compounds and autocatalytic processes. We demonstrate this pipeline's capabilities against a well-studied model system by vetting it against experimental data. This workflow can enable rapid identification of products of complex chemistries and their underlying synthetic relationships to help identify autocatalysis, and potentially self-organization, in such systems. The algorithms used in this study are open-source and reconfigurable by other user-developed workflows.

SUBMITTER: Arya A

PROVIDER: S-EPMC9067619 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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An open source computational workflow for the discovery of autocatalytic networks in abiotic reactions.

Arya Aayush A Ray Jessica J Sharma Siddhant S Cruz Simbron Romulo R Lozano Alejandro A Smith Harrison B HB Andersen Jakob Lykke JL Chen Huan H Meringer Markus M Cleaves Henderson James HJ

Chemical science 20220323 17

A central question in origins of life research is how non-entailed chemical processes, which simply dissipate chemical energy because they can do so due to immediate reaction kinetics and thermodynamics, enabled the origin of highly-entailed ones, in which concatenated kinetically and thermodynamically favorable processes enhanced some processes over others. Some degree of molecular complexity likely had to be supplied by environmental processes to produce entailed self-replicating processes. Th ...[more]

PMID: 35655880

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Dataset Information

An open source computational workflow for the discovery of autocatalytic networks in abiotic reactions.

Publications

An open source computational workflow for the discovery of autocatalytic networks in abiotic reactions.

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