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WIREs Comput Mol Sci
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Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations

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Abstract 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. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Structure and Mechanism > Computational Biochemistry and Biophysics
Bottom‐up approach to modeling biosynthetic reactions
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Portion of the taxadiene forming carbocation cascade
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Bifurcating pathway en route to abietadiene
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Cyclooctat‐9‐en‐7‐ol forming carbocation cascade
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Bispericyclic reaction en route to streptoseomycin
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Propsoed (3 + 2) dipolar cycloadditions between nitrones and alkenes
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Various transformations of rubifolide‐derived sesquiterpenoids
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Two possible rearrangement pathways involved in the formation of andiconin
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Structure and Mechanism > Computational Biochemistry and Biophysics
Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Structure and Mechanism > Reaction Mechanisms and Catalysis

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