Measuring the effects of reaction coordinate and electronic treatments in the QM/MM reaction dynamics of Trypanosoma cruzi trans-sialidase
The free energy of activation, as defined in transition state theory, is central to calculating reaction rates, distinguishing between mechanistic paths and elucidating the catalytic process. Computational free energies are accessible through the reaction space that is comprised of the conformationa...
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| Format: | Doctoral Thesis |
| Language: | English |
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University of Cape Town
2017
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| Online Access: | http://hdl.handle.net/11427/22833 |