Modulation of inherent dynamical tendencies of the bisabolyl cation via preorganization in epi-isozizaene synthase† †Electronic supplementary information (ESI) available: Movies of representative trajectories, structures of all relevant stationary points, table of electronic and free energies, relative free energies, docking scores, and frequency information for transition state structures. See DOI: 10.1039/c4sc03782k Click here for additional data file. Click here for additional data file. Click here for additional data file
| Autor: | Pemberton, Ryan P., Ho, Krystina C., Tantillo, Dean J. |
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| Jazyk: | angličtina |
| Rok vydání: | 2015 |
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| Zdroj: | Chemical Science |
| ISSN: | 2041-6539 2041-6520 |
| Popis: | The relative importance of various factors controlling the product distribution for a terpene synthase are elucidated through a combination of quantum chemical, dynamics and automated docking calculations. The relative importance of preorganization, selective transition state stabilization and inherent reactivity are assessed through quantum chemical and docking calculations for a sesquiterpene synthase (epi-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 epi-isozizaene appear to play important roles. |
| Databáze: | OpenAIRE |
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