AI Article Synopsis
- - The text discusses the use of heuristic methods alongside quantum chemical techniques to model complex chemical systems, like those found in cell metabolism and prebiotic chemistry.
- - The proposed methodology allows for efficient navigation of intricate chemical reaction networks and helps optimize the structures and energies of key reaction intermediates and products.
- - When applied to the formose reaction, this approach successfully replicates the expected experimental outcomes, including reaction products, pathways, and autocatalytic cycles.
Article Abstract
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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| http://dx.doi.org/10.1021/ct401004r | DOI Listing |
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