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Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

Authors :
Rappoport D
Galvin CJ
Zubarev DY
Aspuru-Guzik A
Source :
Journal of chemical theory and computation [J Chem Theory Comput] 2014 Mar 11; Vol. 10 (3), pp. 897-907.
Publication Year :
2014

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.

Details

Language :
English
ISSN :
1549-9626
Volume :
10
Issue :
3
Database :
MEDLINE
Journal :
Journal of chemical theory and computation
Publication Type :
Academic Journal
Accession number :
26580168
Full Text :
https://doi.org/10.1021/ct401004r