Abstract: Computational analysis is able to help chemists achieve concise total syntheses of various natural products. With the development of algorithms, it is possible to effectively identify the chemical bond break and realize the design of unprecedented synthetic routes through quantum chemical calculations. In planning the syntheses procedure, chemists take a cue from how nature builds the molecules, identifying and focusing on the key biosynthetic step. Summary: In order to model and understand molecular phenomena, a variety of computational chemistry approaches have been applied in the synthesis of natural products. References: Medema, M. H.; Fischbach, M. A. Computational approaches to natural product discovery. Nature Chemical Biology. 2015, 11(9): 639.
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