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(506 citation statements)

(1,299 reference statements)

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“…[37][38][39][40] It is also useful to rewrite eq. (3) as follows (6) where the path integral centroid free energy of activation is defined by (7) and (8) corresponds to the free energy of the system in the reactant (R) state region relative to the lowest point, which may be interpreted as the entropic contributions or motions correlating with the progress coordinate z. λ eff is the de Broglie thermal wavelength of the centroid reaction coordinate with an effective mass M eff at the dividing surface, which is determined in the centroid path transition state ensemble.…”

confidence: 99%

“…[37][38][39][40] It is also useful to rewrite eq. (3) as follows (6) where the path integral centroid free energy of activation is defined by (7) and (8) corresponds to the free energy of the system in the reactant (R) state region relative to the lowest point, which may be interpreted as the entropic contributions or motions correlating with the progress coordinate z. λ eff is the de Broglie thermal wavelength of the centroid reaction coordinate with an effective mass M eff at the dividing surface, which is determined in the centroid path transition state ensemble.…”

confidence: 99%

“…These results are close to the semiclassical limit, suggesting that tunneling contributions are not significant for this reaction in aqueous solution. To assess the tunneling contributions, we have used the multidimensional tunneling (MT) algorithm developed by Truhlar and coworkers, 9 extended to enzyme applications in the EA-VTST method, 5,6 to determine the average tunneling transmission factor, yielding a value of 〈κ〉 = 1.3 using the present potential. 30 This suggests that tunneling only makes minor contributions in the present case for the aqueous reaction.…”

confidence: 99%

“…One method that has been successfully introduced to computational enzymology is the ensembleaveraged variational transition-state theory with QM/MM sampling (EA-VTST-QM/MM), which has been applied to a number of enzyme systems. 2,3,[9][10][11][12][13] Both primary and secondary KIEs can be computed using the EA-VTST-QM/ MM method, and the method includes contributions of multidimensional tunneling. In another work, a grid-based hybrid approach was used to model quantum effects in hydrogen transfer reactions by numerically solving the vibrational wavefunction of the transferring hydrogen nucleus.…”

confidence: 99%