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- W1994034905 abstract "A two-dimensional free-energy surface is constructed for transfer of the methoxymethyl cation between two water molecules. These atoms are treated quantum mechanically within a box of >1000 classical solvent water molecules, and the molecular dynamics of the whole system is considered at 300 K. This provides a simple model for glycosyl transfer in water. The best surface obtained (MPWB1K/6-31+G(d,p) corrected AM1/TIP3P) contains a shallow free-energy well corresponding to an oxacarbenium ion intermediate in a stepwise mechanism. Molecular dynamics analysis at three temperatures leads to a classical estimate of the lifetime of the methoxymethyl cation in water; when quantum corrections for vibrational zero-point energy are included, the lifetime is estimated to be 1 ps. This result is in complete agreement with the best experimental estimate and suggests that computational simulation is a reliable tool for elucidation of glycosyl-transfer mechanisms in enzymes and whether these involve glycosyl cations as intermediates." @default.
- W1994034905 created "2016-06-24" @default.
- W1994034905 creator A5039594165 @default.
- W1994034905 creator A5065175926 @default.
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- W1994034905 date "2010-04-09" @default.
- W1994034905 modified "2023-10-02" @default.
- W1994034905 title "Computational Simulation of the Lifetime of the Methoxymethyl Cation in Water. A Simple Model for a Glycosyl Cation: When Is an Intermediate an Intermediate?" @default.
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- W1994034905 doi "https://doi.org/10.1021/jp910539j" @default.
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