Abstract
Systems chemistry deals with the design and study of complex chemical systems. However, such systems are often difficult to investigate experimentally. We provide an example of how theoretical and simulation-based studies can provide useful insights into the properties and dynamics of complex chemical systems, in particular of autocatalytic sets. We investigate the issue of the required molecular diversity for autocatalytic sets to exist in random polymer libraries. Given a fixed probability that an arbitrary polymer catalyzes the formation of other polymers, we calculate this required molecular diversity theoretically for two particular models of chemical reaction systems, and then verify these calculations by computer simulations. We also argue that these results could be relevant to an origin of life scenario proposed recently by Damer and Deamer.
Highlights
Systems chemistry deals with the design and study of complex chemical systems, i.e., dynamic, self-organized, multi-component reaction networks
It is useful to have a solid mathematical foundation that can be used to study the properties and dynamics of autocatalytic sets of arbitrary sizes. Such a mathematical foundation has been developed in the form of reflexively autocatalytic and food-generated (RAF; see below for a more detailed explanation) theory [12], which has been applied successfully to study some of the existing experimental examples [13,14,15]
We calculate the required molecular diversity for autocatalytic sets to exist with high probability in instances of these models, given a particular value of p
Summary
Systems chemistry deals with the design and study of complex chemical systems, i.e., dynamic, self-organized, multi-component reaction networks. In the context of the origin of life, Damer and Deamer recently proposed that protocells originated not in deep sea vents, but in pools on land, subject to evaporation and refilling by rain or terrestrial sources such as streams [16,17] They suggest that lipid vesicles underwent successive wet-dry cycles on the margins of such pools. We calculate theoretically the minimum diversity of polymers required for autocatalytic sets to emerge in each model, based on a given probability that an arbitrary polymer catalyzes an arbitrary reaction. We verify these theoretical calculations with computer simulations and show that there is good agreement between the two. We argue that it is quite plausible that this required diversity of polymers would have existed in lipid vesicles in the Damer and Deamer scenario, and that our results can provide theoretical support for such an origin of protocells
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