Complex reaction networks are common in chemistry and play a crucial role in understanding cell metabolism and origin of life. I will present a heuristics-aided quantum chemical methodology for constructing computational models of complex chemical reaction networks. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. When applied to the reaction networks of the formose reaction, the heuristics-aided quantum chemical approach reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles. The analyses of the formose reaction networks in the transition network representation reveal important similarities but also differences with metabolic networks and show that at least some of the topological properties of metabolic networks are due to the underlying chemical reaction networks, while others might result from evolutionary adaptation.

Construction and properties of prebiotic chemical reaction networks

248th National Meeting (2014)

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