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https://hdl.handle.net/10316/8231
Title: | A chemical understanding for the enhanced hydrogen tunnelling in hydroperoxidation of linoleic acid catalysed by soybean lipoxygenase-1 | Authors: | Barroso, Mónica Arnaut, Luís G. Formosinho, Sebastião J. |
Issue Date: | 2008 | Citation: | Journal of Physical Organic Chemistry. 21:7-8 (2008) 659-665 | Abstract: | The reaction path of the Interacting-State Model (ISM) is used with the Transition-State Theory (TST) and the semiclassical correction for tunnelling (ISM/scTST) to calculate the rates of H-atom abstraction from C(11) of linoleic acid catalysed by soybean lipoxygenase-1 (SLO), as well as of an analogous uncatalysed reaction in solution. The calculated hydrogen-atom transfer rates, their temperature dependency and kinetic isotope effect (KIE) are in good agreement with the experimental data. ISM/scTST calculations reveal the hypersensitivity of the rate to protein dynamics when the hydrogen bonding to a carbon atom is present in the reaction coordinate. | URI: | https://hdl.handle.net/10316/8231 | DOI: | 10.1002/poc.1346 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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