Computational chemistry strategies in natural product synthesis
Masha Elkin,Timothy R. Newhouse
Chemical Society Reviews Pub Date : 08/07/2018 00:00:00 , DOI:10.1039/C8CS00351C
Abstract

The synthesis of natural products increasingly uses computational chemistry approaches to model and understand molecular phenomena. Calculations are employed to rationalize reaction outcomes, predict how a new system will perform, and inform synthetic design. As a result, new insights into the interactions of fundamental chemical forces have emerged that advance the field of complex small molecule synthesis. This review presents ten examples of computational techniques used in the synthesis of natural products, and discusses the unique perspectives afforded by these quantitative analyses.

Graphical abstract: Computational chemistry strategies in natural product synthesis