This Title All WIREs
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 25.113

Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

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
Cyclooctat‐9‐en‐7‐ol forming carbocation cascade
[ Normal View | Magnified View ]
Bispericyclic reaction en route to streptoseomycin
[ Normal View | Magnified View ]
Propsoed (3 + 2) dipolar cycloadditions between nitrones and alkenes
[ Normal View | Magnified View ]
Various transformations of rubifolide‐derived sesquiterpenoids
[ Normal View | Magnified View ]
Two possible rearrangement pathways involved in the formation of andiconin
[ Normal View | Magnified View ]
Bottom‐up approach to modeling biosynthetic reactions
[ Normal View | Magnified View ]
Portion of the taxadiene forming carbocation cascade
[ Normal View | Magnified View ]
Bifurcating pathway en route to abietadiene
[ Normal View | Magnified View ]

Browse by Topic

Structure and Mechanism > Computational Biochemistry and Biophysics
Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Structure and Mechanism > Reaction Mechanisms and Catalysis

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts