Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry
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CitationRappoport, Dmitrij, Cooper J. Galvin, Dmitry Zubarev, and Alán Aspuru-Guzik. 2014. “Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.” Journal of Chemical Theory and Computation 10 (3) (March 11): 897–907.
AbstractWhile 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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