Beilstein J. Org. Chem.2024,20, 264–271, doi:10.3762/bjoc.20.27
oxidation current can be considered as a decrease in the diffusion coefficient of the hydrogen bond complex; thus, we attempted to reproduce the CV pattern by computationalsimulation (Figures S1 and S2 in Supporting Information File 1) [16]. The results indicated that an excessively small diffusion
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Graphical Abstract
Figure 1:
Application of amidyl radical species generated by PCET.
Beilstein J. Org. Chem.2010,6, 1026–1034, doi:10.3762/bjoc.6.117
) boat conformation and in which a single-atom mutation affects the free-energy of activation dramatically.
Keywords: catalysis; computationalsimulation; enzymes; molecular recognition; transition state; Introduction
“Molecular recognition of transition states” was the title of a paper presented by
preferential stabilisation of the TS in the wild-type relative to a Tyr69Phe mutant is achieved by means of a short, strong hydrogen bond from Tyr69 to the enzymic nucleophile. Catalysis is TS molecular recognition, and computationalsimulation may provide valuable insight into the causes of preferential
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Graphical Abstract
Figure 1:
Free energy profiles for reactions of substrate S uncatalysed and catalysed by enzyme E, showing ho...