In this opinion, we review some recent work on terpene biosynthesis using multiscale
simulation approaches, with special focus on contributions from our group. Terpene …

In this review we give an overview of the field of Computational enzymology. We start by
describing the birth of the field, with emphasis on the work of the 2013 chemistry Nobel …

Terpene cyclases are responsible for the initial cyclization cascade in the multistep
synthesis of more than 60 000 known natural products. This abundance of compounds is …

Carbocations play key roles in classical organic reactions and have also been implicated in
several enzyme families. A hallmark of carbocation chemistry is multitudes of competing …

Combined quantum mechanics/molecular mechanics molecular dynamics simulations
reveal that the M20 loop conformational dynamics of dihydrofolate reductase (DHFR) is …

Terpene synthases generate terpenes employing diversified carbocation chemistry,
including highly specific ring formations, proton and hydride transfers, and methyl as well as …

Terpene cyclases catalyze the highly stereospecific molding of polyisoprenes into terpenes,
which are precursors to most known natural compounds. The isoprenoids are formed via …

Highlights•Understanding promiscuity in terpene synthases using multi-scale simulations.•
Promiscuity is a result of the inherent reactivity of carbocations.•Chemical control by active …

In recent years, a number of quantum mechanical–molecular mechanical (QM/MM) enzyme
studies have investigated the dependence of reaction energetics on the size of the QM …

Taxadiene synthase (TXS) catalyzes the formation of natural product taxa-4 (5), 11 (12)-
diene (henceforth taxadiene). Taxadiene is the precursor in the formation of Taxol, which is …