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- W3120343750 endingPage "1589" @default.
- W3120343750 startingPage "1577" @default.
- W3120343750 abstract "We report a computational approach to evaluate the reaction mechanisms of glycosylation using ab initio molecular dynamics (AIMD) simulations in explicit solvent. The reaction pathways are simulated via free energy calculations based on metadynamics and trajectory simulations using Born-Oppenheimer molecular dynamics. We applied this approach to investigate the mechanisms of the glycosylation of glucosyl α-trichloroacetimidate with three acceptors (EtOH, i-PrOH, and t-BuOH) in three solvents (ACN, DCM, and MTBE). The reactants and the solvents are treated explicitly using density functional theory. We show that the profile of the free energy surface, the synchronicity of the transition state structure, and the time gap between leaving group dissociation and nucleophile association can be used as three complementary indicators to describe the glycosylation mechanism within the SN1/SN2 continuum for a given reaction. This approach provides a reliable means to rationalize and predict reaction mechanisms and to estimate lifetimes of oxocarbenium intermediates and their dependence on the glycosyl donor, acceptor, and solvent environment." @default.
- W3120343750 created "2021-01-18" @default.
- W3120343750 creator A5021833788 @default.
- W3120343750 creator A5025635998 @default.
- W3120343750 creator A5087714728 @default.
- W3120343750 date "2021-01-13" @default.
- W3120343750 modified "2023-10-14" @default.
- W3120343750 title "Ab Initio Molecular Dynamics Simulations of the S<sub>N</sub>1/S<sub>N</sub>2 Mechanistic Continuum in Glycosylation Reactions" @default.
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