Dataset Information
Modulation of inherent dynamical tendencies of the bisabolyl cation via preorganization in epi-isozizaene synthase.
Ontology highlight
ABSTRACT:
SUBMITTER: Pemberton RP
PROVIDER: S-EPMC5645776 | biostudies-literature | 2015 Apr
REPOSITORIES: biostudies-literature
Publications
Modulation of inherent dynamical tendencies of the bisabolyl cation <i>via</i> preorganization in <i>epi</i>-isozizaene synthase.
Chemical science 20150202 4
The relative importance of preorganization, selective transition state stabilization and inherent reactivity are assessed through quantum chemical and docking calculations for a sesquiterpene synthase (<i>epi</i>-isozizaene synthase, EIZS). Inherent reactivity of the bisabolyl cation, both static and dynamic, appears to determine the pathway to product, although preorganization and selective binding of the final transition state structure in the multi-step carbocation cascade that forms <i>epi</ ...[more]