| 1 |
Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis
Swiderek K, Porter AJ, Upfold CM, Williams IH
Journal of the American Chemical Society, 142(3), 1556, 2020 |
| 2 |
Computational Modeling of a Caged Methyl Cation: Structure, Energetics, and Vibrational Analysis
Wilson PB, Williams IH
Journal of Physical Chemistry A, 122(5), 1432, 2018 |
| 3 |
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling
Swiderek K, Tunon I, Williams IH, Moliner V
Journal of the American Chemical Society, 140(12), 4327, 2018 |
| 4 |
C-H Functionalization of sp(3) Centers with Aluminum: A Computational and Mechanistic Study of the Baddeley Reaction of Decalin
Lyall CL, Sato M, Uosis-Martin M, Asghar SF, Jones MD, Williams IH, Lewis SE
Journal of the American Chemical Society, 136(39), 13745, 2014 |
| 5 |
Computational Simulation of the Lifetime of the Methoxymethyl Cation in Water. A Simple Model for a Glycosyl Cation: When Is an Intermediate an Intermediate?
Pernia JJR, Tunon I, Williams IH
Journal of Physical Chemistry B, 114(17), 5769, 2010 |
| 6 |
Probing Synergy between Two Catalytic Strategies in the Glycoside Hydrolase O-GlcNAcase Using Multiple Linear Free Energy Relationships
Greig IR, Macauley MS, Williams IH, Vocadlo DJ
Journal of the American Chemical Society, 131(37), 13415, 2009 |
| 7 |
Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy
Marti S, Moliner V, Tunon M, Williams IH
Journal of Physical Chemistry B, 109(9), 3707, 2005 |
| 8 |
QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis
Ruggiero GD, Williams IH, Roca M, Moliner V, Tunon I
Journal of the American Chemical Society, 126(28), 8634, 2004 |
| 9 |
A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations
Shoeib T, Ruggiero GD, Siu KWM, Hopkinson AC, Williams IH
Journal of Chemical Physics, 117(6), 2762, 2002 |
| 10 |
Influence of compression upon kinetic isotope effects for S(N)2 methyl transfer: A computational reappraisal
Moliner V, Williams IH
Journal of the American Chemical Society, 122(44), 10895, 2000 |
