Projects per year
Personal profile
Research interests
My research in theoretical organic chemistry has applied computational methods to a wide range of problems, especially organic reaction mechanisms, enzyme catalysis, and kinetic isotope effects. In recent years I have been developing procedures for QM/MM simulations of kinetic isotope effects in condensed-phase reactions, and applying these to study reaction mechanisms in solution and catalyzed by enzymes.
Willing to supervise doctoral students
I am no longer able to accept doctoral students or postdoctoral associates.
Teaching interests
I had responsibility for teaching physical organic chemistry and applications of computational modelling to organic chemistry from 1989 to 2018 when I went part-time. As Head of Natural Sciences, I was responsible for introducing the MSci programmes and successfully championing the teaching of Environmental Science. Latterly I was Director of Studies in Chemistry.
Other responsibilities
Head of Computational Chemistry Group (1995-2018)
co-Editor: Advances in Physical Organic Chemistry (2011-2021)
Chair of External Advisory Panel for Natural Sciences Programmes, University of York (2015-2021)
Chair, IUPAC Subcommittee on Structural & Mechanistic Chemistry
Associate Member: IUPAC Organic & Biomolecular Division
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
Education/Academic qualification
Chemistry, Doctor of Philosophy, Molecular vibrations and partition functions: some applications in organic chemistry, University of Sheffield
1974 → 1978
Chemistry, Bachelor of Science, University of Sheffield
1971 → 1974
Keywords
- QD Chemistry
- Catalysis
- Solvation
- Quantum Chemistry
- Computer simulation
- Physical organic chemistry
- Isotope effects
- Enzyme mechanism
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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David Parkin Visiting Professorship (Vicent Moliner)
Williams, I. (PI) & Moliner, V. (PI)
Project: Research-related funding
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A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION
Williams, I. (PI)
Engineering and Physical Sciences Research Council
1/12/06 → 30/11/09
Project: Research council
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A COMPUTATIONAL MODEL FOR SIALIDASE AND SIALYTRANSFERASE MEC HANISM
Williams, I. (PI)
Biotechnology and Biological Sciences Research Council
1/04/05 → 31/03/08
Project: Research council
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Gibbs energies of activation for reacting systems with multiple reactant-state and transition-state conformations.
Williams, I. H., 30 Nov 2022, In: Journal of Physical Organic Chemistry. 35, 11, e4312.Research output: Contribution to journal › Article › peer-review
File5 Citations (SciVal)51 Downloads (Pure) -
Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021)
Perrin, C. L., Agranat, I., Bagno, A., Braslavsky, S. E., Fernandes, P. A., Gal, J. F., Lloyd-Jones, G. C., Mayr, H., Murdoch, J. R., Nudelman, N. S., Radom, L., Rappoport, Z., Ruasse, M. F., Siehl, H. U., Takeuchi, Y., Tidwell, T. T., Uggerud, E. & Williams, I. H., 23 May 2022, In: Pure and Applied Chemistry. 94, 4, p. 353-534 182 p.Research output: Contribution to journal › Article › peer-review
Open Access20 Citations (SciVal) -
In silico ligand docking approaches to characterise the binding of known allosteric modulators to the glucagon – like peptide 1 receptor and prediction of ADME/Tox properties
Odoemelam, C. S., Hunter, E., Simms, J., Ahmad, Z., Chan, M.-W., Percival, B., Williams, I., Molinari, M., Kamerlin, S. C. L. & Wilson, P. B., 2 Aug 2022, In: Applied Biosciences. 1, 2, p. 143-162 19 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Physical Organic Chemistry in the 21st Century: A Q1 Progress Report
Williams, I., 14 Apr 2022, In: Chemistry International. 44, 2, p. 10-13 4 p.Research output: Contribution to journal › Article
Open Access -
Computational exploration of α-lactone rearrangements and the cyclic halonium zwitterion from bromination of acrylate anion in water: implicit vs. explicit solvation
Glancy, J. H., Lewis, M. & Williams, I., 26 Mar 2021, In: Tetrahedron. 84, 7 p., 131989.Research output: Contribution to journal › Article › peer-review
Open AccessFile56 Downloads (Pure)