Enzymatic control of product distribution in terpene synthases: insights from multiscale simulations

Keren Raz, Shani Levi, Prashant Kumar Gupta, Dan Thomas Major

Research output: Contribution to journalReview articlepeer-review

30 Scopus citations


In this opinion, we review some recent work on terpene biosynthesis using multiscale simulation approaches, with special focus on contributions from our group. Terpene synthases generate terpenes employing rich carbocation chemistry, including highly specific ring formations, proton, hydride, methyl, and methylene migrations, followed by reaction quenching. In these enzymes, the main catalytic challenge is not rate enhancement, but rather control of intrinsically reactive carbocations and the resulting product distribution. Herein, we review multiscale simulations of selected mono-, sesqui-, and diterpene synthases. We point to the many tools adopted by terpene synthases to achieve correct substrate fold, carbocation formation, carbocation reaction environment, and reaction quenching. A better understanding of the toolbox employed by terpene synthases is expected to aid in the search for new enzymatic and biomimetic synthetic routes to natural and unnatural terpenes.

Original languageEnglish
Pages (from-to)248-258
Number of pages11
JournalCurrent Opinion in Biotechnology
StatePublished - Oct 2020

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© 2020 Elsevier Ltd


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