Projects per year
Personal profile
Research interests
Application of computational methods to problems in physical organic chemistry, especially the interpretation of kinetic isotope effects for reactions in solution and catalyzed by enzymes.
Willing to supervise doctoral students
Isotope effect calculations in the supramolecular age
Teaching interests
Computational chemistry
Physical organic chemistry
Keywords
- Quantum Chemistry
- Computer simulation
- Physical organic chemistry
- Isotope effects
- Enzyme mechanism
Fingerprint
Network
Projects
-
David Parkin Visiting Professorship (Vicent Moliner)
Williams, I. & Moliner, V.
Project: Research-related funding
-
-
-
A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION
Engineering and Physical Sciences Research Council
1/12/06 → 30/11/09
Project: Research council
-
A COMPUTATIONAL MODEL FOR SIALIDASE AND SIALYTRANSFERASE MEC HANISM
Biotechnology and Biological Sciences Research Council
1/04/05 → 31/03/08
Project: Research council
Research Output
-
Computational simulation of mechanism and isotope effects on acetal heterolysis as a model for glycoside hydrolysis.
Williams, I., Glancy, J. H., Lee, D. M. & Read, E. O., 1 Jan 2020, In: Pure and Applied Chemistry. 92, 1, p. 75-84Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)13 Downloads (Pure) -
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
Roca, M., Upfold, C. M. & Williams, I., 28 Jul 2020, In: Physical Chemistry Chemical Physics . 22, 28, p. 16267-16276 10 p.Research output: Contribution to journal › Article › peer-review
Open Access1 Citation (Scopus) -
G-Protein coupled receptors: Structure and function in drug discovery
Odoemelam, C. S., Percival, B., Wallis, H., Chang, M. W., Ahmad, Z., Scholey, D., Burton, E., Williams, I. H., Kamerlin, C. L. & Wilson, P. B., 31 Oct 2020, In: RSC Advances. 10, 60, p. 36337-36348 12 p.Research output: Contribution to journal › Review article › peer-review
Open Access -
Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis
Świderek, K., Porter, A. J., Upfold, C. M. & Williams, I. H., 22 Jan 2020, In: Journal of the American Chemical Society. 142, 3, p. 1556-1563 8 p.Research output: Contribution to journal › Article › peer-review
Open Access3 Citations (Scopus) -
Transition-state vibrational analysis and isotope effects for COMT-catalyzed methyl transfer
Roca, M. & Williams, I., 9 Sep 2020, In: Journal of the American Chemical Society. 142, 36, p. 15548–15559 12 p.Research output: Contribution to journal › Article › peer-review
Open Access