Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 3, Pages 897-907Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct401004r
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Funding
- Cyberdiscovery Initiative (CDI2) of the National Science Foundation (NSF) [OIA-112.5087]
- Research Experience for Undergraduates (REU) summer research program of the NSF
- Office of Integrative Activities
- Office Of The Director [1125087] Funding Source: National Science Foundation
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While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. 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. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.
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