Catalytic control in terpenoid cyclases: multiscale modeling of thermodynamic, kinetic, and dynamic effects

- Understanding promiscuity in terpene synthases using multi-scale simulations.
- Promiscuity is a result of the inherent reactivity of carbocations.
- Chemical control by active site contour, charge distribution, and 3D acid-base map.
- Terpene synthases use thermodyncamic, kinetic, and dynamic effects in catalysis.