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- W2063178052 startingPage "e0119984" @default.
- W2063178052 abstract "A possible mechanistic pathway related to an enzyme-catalyzed [4+2] cycloaddition reac-tion was studied by theoretical calculations at density functional (B3LYP, O3LYP, M062X) and semiempirical levels (PM6-DH2, PM6) performed on a model system. The calculations were carried out for the key [4+2] cycloaddition step considering enzyme-catalyzed biosynthesis of Spinosyn A in a model reaction, where a reliable example of a biological Diels-Alder reaction was reported experimentally. In the present study it was demonstrated that the [4+2] cycloaddition reaction may benefit from moving along the energetically balanced reaction coordinate, which enabled the catalytic rate enhancement of the [4+2] cycloaddition pathway involving a single transition state. Modeling of such a system with coordination of three amino acids indicated a reliable decrease of activation energy by ~18.0 kcal/mol as compared to a non-catalytic transformation." @default.
- W2063178052 created "2016-06-24" @default.
- W2063178052 creator A5029774717 @default.
- W2063178052 creator A5053135866 @default.
- W2063178052 date "2015-04-08" @default.
- W2063178052 modified "2023-09-23" @default.
- W2063178052 title "Computational Study of a Model System of Enzyme-Mediated [4+2] Cycloaddition Reaction" @default.
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- W2063178052 doi "https://doi.org/10.1371/journal.pone.0119984" @default.
- W2063178052 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4390235" @default.
- W2063178052 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25853669" @default.
- W2063178052 hasPublicationYear "2015" @default.
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