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 PhD
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 Dive into the research topics where Ian Williams is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
Isotopes
Chemical Compounds
Lactones
Chemical Compounds
Kinetics
Chemical Compounds
Water
Chemical Compounds
isotope effect
Physics & Astronomy
Enzymes
Chemical Compounds
Cations
Chemical Compounds
Chorismate Mutase
Chemical Compounds
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Projects 2005 2010
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
1/12/06 → 30/11/09
Project: Research council
Isotopes
Kinetics
Substitution reactions
Ethyl Chloride
Computational chemistry
A COMPUTATIONAL MODEL FOR SIALIDASE AND SIALYTRANSFERASE MEC HANISM
1/04/05 → 31/03/08
Project: Research council
Neuraminidase
Bearings (structural)
Zanamivir
Oseltamivir
Glycoside Hydrolases
Research Output 2001 2018
Computational Modeling of a Caged Methyl Cation: Structure, Energetics, and Vibrational Analysis
Wilson, P. B. & Williams, I. H., 8 Feb 2018, In : Journal of Physical Chemistry A. 122, 5, p. 1432-1438 7 p.Research output: Contribution to journal › Article
Open Access
File
Cations
methylidyne
cations
Stretching
Water
10
Citations
(Scopus)
Insights on the origin of catalysis on glycine N-methyltransferase from computational modeling.
Swiderek, K., Tunon, I., Williams, I. & Moliner, V., 28 Mar 2018, In : Journal of the American Chemical Society. 140, 12, p. 4327-4334 8 p.Research output: Contribution to journal › Article
Open Access
File
2
Citations
(Scopus)
A computational study of the influence of methyl substituents on competitive ring closure to α- and β-lactones
Williams, I. & Wilson, P., 14 Sep 2017, In : Organic and Biomolecular Chemistry. 15, 34, p. 7235-7240 6 p.Research output: Contribution to journal › Article
Open Access
File
Lactones
closures
continuums
rings
Gibbs free energy
5
Citations
(Scopus)
SULISO: The Bath suite of vibrational characterization and isotope effect calculation software
Williams, I. & Wilson, P., 2017, In : SoftwareX. 6, p. 1-6 6 p.Research output: Contribution to journal › Article
Open Access
Isotopes
Earth sciences
Atoms
Vibrational spectra
Set theory
10
Citations
(Scopus)
Influence of equatorial CH⋅⋅⋅O interactions on secondary kinetic isotope effects for methyl transfer
Wilson, P. B. & Williams, I. H., 24 Feb 2016, In : Angewandte Chemie. 128, 9, p. 3244-3247Research output: Contribution to journal › Article
Open Access
Isotopes
Catechol O-Methyltransferase
S-Adenosylmethionine
Methyltransferases
Hydrogen Bonding
Thesis
Computational Analyses of the Molecular Behaviour of Membrane Proteins
Author: Oakes, V., 3 Apr 2019Supervisor: Domene, C. (Supervisor) & Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Computational Modelling of Glycosidase Mechanisms: Structural and Mechanistic aspects
Author: Soliman, M., 1 Aug 2009Supervisor: Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Towards Isotope Effect Calculations in the Supramolecular Age: Drawing Conclusions from Model systems to Develop our Understanding of Large-Scale Interactions
Author: Wilson, P., 12 Dec 2017Supervisor: Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File