期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 3, 页码 897-907出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct401004r
关键词
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资金
- 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
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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