Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations,Wiley Interdisciplinary Reviews: Computational Molecular Science

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Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2019-11-20 , DOI: 10.1002/wcms.1453
Dean J. Tantillo ₁

Affiliation

Quantum chemical methods are useful for probing the energetic viability of chemical mechanisms involved in natural product biosynthesis. Typical computational approaches are described and representative examples of mechanistic studies on radical, pericyclic, and carbocation rearrangement reactions that lead to polycyclic skeletons of complex natural products showcase the utility of such methods in providing understanding and shaping future experimental studies. The importance of inherent substrate reactivity is highlighted and cautions for interpreting computational results are discussed.

中文翻译：

利用量子化学计算探究天然产物生物合成中的化学机理

量子化学方法可用于探测参与天然产物生物合成的化学机制的能量活力。描述了典型的计算方法，并对导致复杂天然产物的多环骨架的自由基，周环和碳正离子重排反应进行了机理研究的代表性实例，展示了此类方法在提供理解和塑造未来实验研究方面的实用性。突出了固有的底物反应性的重要性，并讨论了解释计算结果的注意事项。

更新日期：2019-11-20

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